data_CE9
# 
_chem_comp.id                                    CE9 
_chem_comp.name                                  "DODECYL NONA ETHYLENE GLYCOL ETHER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H62 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "POLYDOCANOL; THESIT" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        582.807 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CE9 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
CE9 C1   C1   C 0 1 N N N 36.632 -4.729  -66.417 4.277  10.844 1.519  C1   CE9 1   
CE9 C2   C2   C 0 1 N N N 35.258 -4.210  -66.208 5.142  9.730  2.091  C2   CE9 2   
CE9 C3   C3   C 0 1 N N N 34.229 -4.914  -65.413 4.921  9.570  3.595  C3   CE9 3   
CE9 C4   C4   C 0 1 N N N 33.255 -3.963  -64.885 5.824  8.511  4.237  C4   CE9 4   
CE9 C5   C5   C 0 1 N N N 32.876 -4.270  -63.501 5.581  8.335  5.738  C5   CE9 5   
CE9 C6   C6   C 0 1 N N N 32.970 -3.048  -62.680 6.420  7.215  6.364  C6   CE9 6   
CE9 C7   C7   C 0 1 N N N 32.881 -3.389  -61.251 6.179  6.950  7.854  C7   CE9 7   
CE9 C8   C8   C 0 1 N N N 32.985 -2.168  -60.458 7.110  5.885  8.438  C8   CE9 8   
CE9 C9   C9   C 0 1 N N N 31.645 -1.824  -59.922 6.860  5.612  9.925  C9   CE9 9   
CE9 C10  C10  C 0 1 N N N 31.423 -2.423  -58.580 7.774  4.529  10.504 C10  CE9 10  
CE9 C11  C11  C 0 1 N N N 30.233 -1.817  -57.940 7.464  4.276  11.983 C11  CE9 11  
CE9 C12  C12  C 0 1 N N N 30.320 -2.500  -56.628 8.378  3.220  12.592 C12  CE9 12  
CE9 O13  O13  O 0 1 N N N 29.400 -2.159  -55.542 8.211  1.984  11.911 O13  CE9 13  
CE9 C14  C14  C 0 1 N N N 28.052 -2.737  -55.618 9.049  0.972  12.452 C14  CE9 14  
CE9 C15  C15  C 0 1 N N N 26.856 -2.523  -54.602 8.808  -0.324 11.702 C15  CE9 15  
CE9 O16  O16  O 0 1 N N N 26.454 -3.354  -53.441 9.092  -0.122 10.323 O16  CE9 16  
CE9 C17  C17  C 0 1 N N N 27.449 -4.283  -52.957 8.883  -1.308 9.569  C17  CE9 17  
CE9 C18  C18  C 0 1 N N N 28.685 -3.950  -52.086 9.178  -1.024 8.109  C18  CE9 18  
CE9 O19  O19  O 0 1 N N N 29.700 -4.884  -51.660 8.293  -0.012 7.644  O19  CE9 19  
CE9 C20  C20  C 0 1 N N N 30.249 -5.736  -52.715 8.526  0.295  6.277  C20  CE9 20  
CE9 C21  C21  C 0 1 N N N 31.264 -5.308  -53.779 7.540  1.358  5.834  C21  CE9 21  
CE9 O22  O22  O 0 1 N N N 31.836 -6.102  -54.808 6.217  0.856  5.981  O22  CE9 22  
CE9 C23  C23  C 0 1 N N N 32.873 -5.408  -55.483 5.249  1.814  5.579  C23  CE9 23  
CE9 C24  C24  C 0 1 N N N 33.894 -5.959  -56.459 3.865  1.215  5.736  C24  CE9 24  
CE9 O25  O25  O 0 1 N N N 33.825 -5.890  -57.894 3.759  0.066  4.904  O25  CE9 25  
CE9 C26  C26  C 0 1 N N N 35.048 -6.323  -58.562 2.478  -0.539 5.011  C26  CE9 26  
CE9 C27  C27  C 0 1 N N N 35.348 -6.378  -60.065 2.418  -1.739 4.086  C27  CE9 27  
CE9 O28  O28  O 0 1 N N N 35.609 -7.544  -60.908 2.618  -1.303 2.746  O28  CE9 28  
CE9 C29  C29  C 0 1 N N N 35.847 -7.194  -62.313 2.594  -2.392 1.835  C29  CE9 29  
CE9 C30  C30  C 0 1 N N N 36.031 -8.091  -63.566 2.812  -1.866 0.429  C30  CE9 30  
CE9 O31  O31  O 0 1 N N N 36.617 -9.414  -63.612 4.065  -1.195 0.374  O31  CE9 31  
CE9 C32  C32  C 0 1 N N N 36.782 -10.020 -64.927 4.332  -0.699 -0.930 C32  CE9 32  
CE9 C33  C33  C 0 1 N N N 36.006 -11.246 -65.483 5.676  0.005  -0.926 C33  CE9 33  
CE9 O34  O34  O 0 1 N N N 36.198 -11.890 -66.781 5.627  1.094  -0.013 O34  CE9 34  
CE9 C35  C35  C 0 1 N N N 35.036 -11.890 -67.694 6.871  1.778  0.048  C35  CE9 35  
CE9 C36  C36  C 0 1 N N N 33.817 -12.941 -67.648 6.757  2.925  1.035  C36  CE9 36  
CE9 O37  O37  O 0 1 N N N 33.449 -13.502 -68.975 5.750  3.824  0.586  O37  CE9 37  
CE9 C38  C38  C 0 1 N N N ?      ?       ?       5.584  4.911  1.487  C38  CE9 38  
CE9 C39  C39  C 0 1 N N N ?      ?       ?       4.502  5.832  0.957  C39  CE9 39  
CE9 OXT  OXT  O 0 1 N N N ?      ?       ?       3.290  5.098  0.828  OXT  CE9 40  
CE9 H11  H11  H 0 1 N N N 36.816 -4.857  -67.494 4.514  11.804 1.988  H11  CE9 41  
CE9 H12  H12  H 0 1 N N N 37.360 -4.016  -66.003 4.447  10.941 0.442  H12  CE9 42  
CE9 H13  H13  H 0 1 N N N 36.739 -5.699  -65.909 3.214  10.636 1.678  H13  CE9 43  
CE9 H21  H21  H 0 1 N N N 35.393 -3.241  -65.705 4.901  8.799  1.568  H21  CE9 44  
CE9 H22  H22  H 0 1 N N N 34.839 -4.275  -67.223 6.196  9.955  1.890  H22  CE9 45  
CE9 H31  H31  H 0 1 N N N 33.712 -5.642  -66.055 3.870  9.327  3.793  H31  CE9 46  
CE9 H32  H32  H 0 1 N N N 34.717 -5.429  -64.573 5.121  10.530 4.088  H32  CE9 47  
CE9 H41  H41  H 0 1 N N N 33.698 -2.956  -64.912 6.862  8.818  4.068  H41  CE9 48  
CE9 H42  H42  H 0 1 N N N 32.349 -4.024  -65.507 5.688  7.551  3.723  H42  CE9 49  
CE9 H51  H51  H 0 1 N N N 31.843 -4.647  -63.479 5.769  9.281  6.258  H51  CE9 50  
CE9 H52  H52  H 0 1 N N N 33.555 -5.035  -63.097 4.527  8.091  5.913  H52  CE9 51  
CE9 H61  H61  H 0 1 N N N 33.933 -2.553  -62.875 7.483  7.446  6.221  H61  CE9 52  
CE9 H62  H62  H 0 1 N N N 32.141 -2.374  -62.941 6.230  6.290  5.806  H62  CE9 53  
CE9 H71  H71  H 0 1 N N N 31.917 -3.878  -61.049 5.133  6.670  8.011  H71  CE9 54  
CE9 H72  H72  H 0 1 N N N 33.699 -4.074  -60.983 6.331  7.894  8.394  H72  CE9 55  
CE9 H81  H81  H 0 1 N N N 33.686 -2.327  -59.626 8.150  6.214  8.321  H81  CE9 56  
CE9 H82  H82  H 0 1 N N N 33.355 -1.346  -61.089 7.008  4.947  7.880  H82  CE9 57  
CE9 H91  H91  H 0 1 N N N 31.567 -0.730  -59.839 7.020  6.547  10.475 H91  CE9 58  
CE9 H92  H92  H 0 1 N N N 30.885 -2.224  -60.609 5.811  5.332  10.077 H92  CE9 59  
CE9 H101 H101 H 0 0 N N N 31.264 -3.506  -58.689 8.821  4.836  10.397 H101 CE9 60  
CE9 H102 H102 H 0 0 N N N 32.305 -2.233  -57.951 7.650  3.597  9.942  H102 CE9 61  
CE9 H111 H111 H 0 0 N N N 30.289 -0.721  -57.865 6.421  3.949  12.075 H111 CE9 62  
CE9 H112 H112 H 0 0 N N N 29.284 -1.948  -58.481 7.571  5.210  12.548 H112 CE9 63  
CE9 H121 H121 H 0 0 N N N 30.158 -3.568  -56.834 8.125  3.068  13.646 H121 CE9 64  
CE9 H122 H122 H 0 0 N N N 31.297 -2.175  -56.240 9.428  3.522  12.522 H122 CE9 65  
CE9 H141 H141 H 0 0 N N N 27.657 -2.362  -56.574 10.088 1.299  12.350 H141 CE9 66  
CE9 H142 H142 H 0 0 N N N 28.290 -3.790  -55.406 8.803  0.853  13.511 H142 CE9 67  
CE9 H151 H151 H 0 0 N N N 27.078 -1.545  -54.150 7.765  -0.643 11.792 H151 CE9 68  
CE9 H152 H152 H 0 0 N N N 26.019 -2.760  -55.276 9.468  -1.112 12.077 H152 CE9 69  
CE9 H171 H171 H 0 0 N N N 26.875 -4.994  -52.345 9.547  -2.084 9.963  H171 CE9 70  
CE9 H172 H172 H 0 0 N N N 27.947 -4.539  -53.904 7.841  -1.615 9.696  H172 CE9 71  
CE9 H181 H181 H 0 0 N N N 29.236 -3.199  -52.672 9.027  -1.918 7.495  H181 CE9 72  
CE9 H182 H182 H 0 0 N N N 28.198 -3.734  -51.124 10.204 -0.664 7.989  H182 CE9 73  
CE9 H201 H201 H 0 0 N N N 30.751 -6.551  -52.173 9.557  0.647  6.177  H201 CE9 74  
CE9 H202 H202 H 0 0 N N N 29.355 -5.881  -53.339 8.390  -0.620 5.692  H202 CE9 75  
CE9 H211 H211 H 0 0 N N N 30.747 -4.505  -54.325 7.689  1.622  4.782  H211 CE9 76  
CE9 H212 H212 H 0 0 N N N 32.150 -5.176  -53.140 7.638  2.254  6.455  H212 CE9 77  
CE9 H231 H231 H 0 0 N N N 32.336 -4.649  -56.071 5.367  2.703  6.207  H231 CE9 78  
CE9 H232 H232 H 0 0 N N N 33.537 -5.210  -54.628 5.437  2.074  4.534  H232 CE9 79  
CE9 H241 H241 H 0 0 N N N 34.823 -5.426  -56.208 3.090  1.926  5.435  H241 CE9 80  
CE9 H242 H242 H 0 0 N N N 33.746 -7.038  -56.308 3.697  0.904  6.772  H242 CE9 81  
CE9 H261 H261 H 0 0 N N N 35.812 -5.635  -58.172 2.328  -0.836 6.053  H261 CE9 82  
CE9 H262 H262 H 0 0 N N N 34.984 -7.402  -58.358 1.725  0.202  4.727  H262 CE9 83  
CE9 H271 H271 H 0 0 N N N 34.454 -5.928  -60.521 1.443  -2.232 4.141  H271 CE9 84  
CE9 H272 H272 H 0 0 N N N 36.360 -5.948  -60.052 3.208  -2.454 4.335  H272 CE9 85  
CE9 H291 H291 H 0 0 N N N 34.962 -6.594  -62.569 3.385  -3.093 2.121  H291 CE9 86  
CE9 H292 H292 H 0 0 N N N 36.890 -6.861  -62.211 1.620  -2.883 1.913  H292 CE9 87  
CE9 H301 H301 H 0 0 N N N 35.007 -8.240  -63.939 2.031  -1.154 0.149  H301 CE9 88  
CE9 H302 H302 H 0 0 N N N 36.810 -7.521  -64.094 2.834  -2.691 -0.289 H302 CE9 89  
CE9 H321 H321 H 0 0 N N N 36.541 -9.208  -65.629 4.332  -1.545 -1.624 H321 CE9 90  
CE9 H322 H322 H 0 0 N N N 37.784 -10.460 -64.814 3.536  -0.000 -1.201 H322 CE9 91  
CE9 H331 H331 H 0 0 N N N 36.213 -12.045 -64.756 5.917  0.401  -1.917 H331 CE9 92  
CE9 H332 H332 H 0 0 N N N 35.018 -10.790 -65.641 6.465  -0.680 -0.601 H332 CE9 93  
CE9 H351 H351 H 0 0 N N N 34.561 -10.910 -67.536 7.638  1.063  0.361  H351 CE9 94  
CE9 H352 H352 H 0 0 N N N 35.518 -12.175 -68.641 7.104  2.155  -0.952 H352 CE9 95  
CE9 H361 H361 H 0 0 N N N 34.114 -13.777 -66.997 7.699  3.477  1.108  H361 CE9 96  
CE9 H362 H362 H 0 0 N N N 32.937 -12.395 -67.277 6.469  2.553  2.022  H362 CE9 97  
CE9 H381 H381 H 0 0 N N N ?      ?       ?       5.312  4.504  2.465  H381 CE9 98  
CE9 H382 H382 H 0 0 N N N ?      ?       ?       6.537  5.443  1.561  H382 CE9 99  
CE9 H391 H391 H 0 0 N N N ?      ?       ?       4.768  6.226  -0.029 H391 CE9 100 
CE9 H392 H392 H 0 0 N N N ?      ?       ?       4.330  6.659  1.651  H392 CE9 101 
CE9 HXT  HXT  H 0 1 N N N ?      ?       ?       3.522  4.159  0.912  HXT  CE9 102 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
CE9 C1  C2   SING N N 1   
CE9 C1  H11  SING N N 2   
CE9 C1  H12  SING N N 3   
CE9 C1  H13  SING N N 4   
CE9 C2  C3   SING N N 5   
CE9 C2  H21  SING N N 6   
CE9 C2  H22  SING N N 7   
CE9 C3  C4   SING N N 8   
CE9 C3  H31  SING N N 9   
CE9 C3  H32  SING N N 10  
CE9 C4  C5   SING N N 11  
CE9 C4  H41  SING N N 12  
CE9 C4  H42  SING N N 13  
CE9 C5  C6   SING N N 14  
CE9 C5  H51  SING N N 15  
CE9 C5  H52  SING N N 16  
CE9 C6  C7   SING N N 17  
CE9 C6  H61  SING N N 18  
CE9 C6  H62  SING N N 19  
CE9 C7  C8   SING N N 20  
CE9 C7  H71  SING N N 21  
CE9 C7  H72  SING N N 22  
CE9 C8  C9   SING N N 23  
CE9 C8  H81  SING N N 24  
CE9 C8  H82  SING N N 25  
CE9 C9  C10  SING N N 26  
CE9 C9  H91  SING N N 27  
CE9 C9  H92  SING N N 28  
CE9 C10 C11  SING N N 29  
CE9 C10 H101 SING N N 30  
CE9 C10 H102 SING N N 31  
CE9 C11 C12  SING N N 32  
CE9 C11 H111 SING N N 33  
CE9 C11 H112 SING N N 34  
CE9 C12 O13  SING N N 35  
CE9 C12 H121 SING N N 36  
CE9 C12 H122 SING N N 37  
CE9 O13 C14  SING N N 38  
CE9 C14 C15  SING N N 39  
CE9 C14 H141 SING N N 40  
CE9 C14 H142 SING N N 41  
CE9 C15 O16  SING N N 42  
CE9 C15 H151 SING N N 43  
CE9 C15 H152 SING N N 44  
CE9 O16 C17  SING N N 45  
CE9 C17 C18  SING N N 46  
CE9 C17 H171 SING N N 47  
CE9 C17 H172 SING N N 48  
CE9 C18 O19  SING N N 49  
CE9 C18 H181 SING N N 50  
CE9 C18 H182 SING N N 51  
CE9 O19 C20  SING N N 52  
CE9 C20 C21  SING N N 53  
CE9 C20 H201 SING N N 54  
CE9 C20 H202 SING N N 55  
CE9 C21 O22  SING N N 56  
CE9 C21 H211 SING N N 57  
CE9 C21 H212 SING N N 58  
CE9 O22 C23  SING N N 59  
CE9 C23 C24  SING N N 60  
CE9 C23 H231 SING N N 61  
CE9 C23 H232 SING N N 62  
CE9 C24 O25  SING N N 63  
CE9 C24 H241 SING N N 64  
CE9 C24 H242 SING N N 65  
CE9 O25 C26  SING N N 66  
CE9 C26 C27  SING N N 67  
CE9 C26 H261 SING N N 68  
CE9 C26 H262 SING N N 69  
CE9 C27 O28  SING N N 70  
CE9 C27 H271 SING N N 71  
CE9 C27 H272 SING N N 72  
CE9 O28 C29  SING N N 73  
CE9 C29 C30  SING N N 74  
CE9 C29 H291 SING N N 75  
CE9 C29 H292 SING N N 76  
CE9 C30 O31  SING N N 77  
CE9 C30 H301 SING N N 78  
CE9 C30 H302 SING N N 79  
CE9 O31 C32  SING N N 80  
CE9 C32 C33  SING N N 81  
CE9 C32 H321 SING N N 82  
CE9 C32 H322 SING N N 83  
CE9 C33 O34  SING N N 84  
CE9 C33 H331 SING N N 85  
CE9 C33 H332 SING N N 86  
CE9 O34 C35  SING N N 87  
CE9 C35 C36  SING N N 88  
CE9 C35 H351 SING N N 89  
CE9 C35 H352 SING N N 90  
CE9 C36 O37  SING N N 91  
CE9 C36 H361 SING N N 92  
CE9 C36 H362 SING N N 93  
CE9 O37 C38  SING N N 94  
CE9 C38 C39  SING N N 95  
CE9 C38 H381 SING N N 96  
CE9 C38 H382 SING N N 97  
CE9 C39 OXT  SING N N 98  
CE9 C39 H391 SING N N 99  
CE9 C39 H392 SING N N 100 
CE9 OXT HXT  SING N N 101 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
CE9 SMILES           ACDLabs              10.04 O(CCOCCOCCO)CCOCCOCCOCCOCCOCCOCCCCCCCCCCCC                                                                                                        
CE9 InChI            InChI                1.02b InChI=1/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3 
CE9 InChIKey         InChI                1.02b ONJQDTZCDSESIW-UHFFFAOYAX                                                                                                                         
CE9 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                                          
CE9 SMILES           CACTVS               3.341 CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                                          
CE9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                                          
CE9 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                                          
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
CE9 "SYSTEMATIC NAME" ACDLabs              10.04 3,6,9,12,15,18,21,24,27-nonaoxanonatriacontan-1-ol                                                
CE9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol 
# 
