YS9
Summary
| Name: | (1R,3R,7E,17beta)-17-[(2R,3S)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
| 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,3R,7E,17beta)-17-[(2R,3S)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
| OpenEye OEToolkits | 1.7.6 | (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-butyl-6-methyl-6-oxidanyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC3C(=C)\C(O)C/C(=C\C=C1/CCCC2(C)C(C(C)C(CCCC)CCC(O)(C)C)CCC12)C3 |
| InChI | InChI | 1.03 | InChI=1S/C31H52O3/c1-7-8-10-24(16-18-30(4,5)34)21(2)26-14-15-27-25(11-9-17-31(26,27)6)13-12-23-19-28(32)22(3)29(33)20-23/h12-13,21,24,26-29,32-34H,3,7-11,14-20H2,1-2,4-6H3/b25-13+/t21-,24+,26-,27+,28-,29-,31-/m1/s1 |
| InChIKey | InChI | 1.03 | RSXHMKSDJHHTDU-VWOHJUMJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@@H](CCC(C)(C)O)[C@@H](C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3 |
| SMILES | CACTVS | 3.385 | CCCC[CH](CCC(C)(C)O)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCC[C@@H](CCC(C)(C)O)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCC(CCC(C)(C)O)C(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C |
