EIM
Summary
| Name: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3S,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-3-methoxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
| Formula: | C28 H46 O4 |
| Formal charge: | 0 |
| Formula weight: | 446.662 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,3R,5Z,7E,14beta,15alpha,17alpha)-15-methoxy-9,10-secocholesta-5,7,10-triene-1,3,25-triol |
| OpenEye OEToolkits | 1.7.0 | (1R,3S,5Z)-5-[(2E)-2-[(1R,3S,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-3-methoxy-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(CC(OC)C12)C(C)CCCC(O)(C)C)C)CC(O)C3 |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@H]1C[C@H]([C@H](C)CCCC(C)(C)O)[C@@]2(C)CCC\C(=C/C=C3/C[C@@H](O)C[C@H](O)C3=C)[C@H]12 |
| SMILES | CACTVS | 3.370 | CO[CH]1C[CH]([CH](C)CCCC(C)(C)O)[C]2(C)CCCC(=CC=C3C[CH](O)C[CH](O)C3=C)[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@H](CCCC(C)(C)O)[C@H]1C[C@@H]([C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OC |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(CCCC(C)(C)O)C1CC(C2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OC |
| InChI | InChI | 1.03 | InChI=1S/C28H46O4/c1-18(9-7-13-27(3,4)31)23-17-25(32-6)26-20(10-8-14-28(23,26)5)11-12-21-15-22(29)16-24(30)19(21)2/h11-12,18,22-26,29-31H,2,7-10,13-17H2,1,3-6H3/b20-11+,21-12-/t18-,22-,23-,24+,25+,26-,28-/m1/s1 |
| InChIKey | InChI | 1.03 | MKYCMLKYANTZFR-GSVKQXOCSA-N |
