ICJ
Summary
| Name: | (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2S,4R)-2-butyl-4-hydroxy-1,5-dimethylhexyl]-7a-methyloctahydro-4H-inden-4-yli dene}ethylidene]-4-methylidenecyclohexane-1,3-diol |
| Synonyms: | 22S-butyl-1a,24R-dihydroxyvitamin D3 |
| Formula: | C31 H52 O3 |
| Formal charge: | 0 |
| Formula weight: | 472.743 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R,3S,5R)-3-butyl-5-hydroxy-6-methylheptan-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name) |
| OpenEye OEToolkits | 1.7.0 | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S,5R)-3-butyl-5-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC3C(=C)\C(=C/C=C1\CCCC2(C)C(C(C)C(CCCC)CC(O)C(C)C)CCC12)CC(O)C3 |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCC[C@@H](C[C@@H](O)C(C)C)[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C |
| SMILES | CACTVS | 3.370 | CCCC[CH](C[CH](O)C(C)C)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCC[C@@H](C[C@H](C(C)C)O)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCC(CC(C(C)C)O)C(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C31H52O3/c1-7-8-10-24(18-29(33)20(2)3)21(4)27-14-15-28-23(11-9-16-31(27,28)6)12-13-25-17-26(32)19-30(34)22(25)5/h12-13,20-21,24,26-30,32-34H,5,7-11,14-19H2,1-4,6H3/b23-12+,25-13-/t21-,24+,26-,27-,28+,29-,30+,31-/m1/s1 |
| InChIKey | InChI | 1.03 | CJFXAKUNOBKWSJ-ZUNQKOJFSA-N |
