YS2
Summary
| Name: | (1R,3R,7E,17beta)-17-[(2R)-5-hydroxypentan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
| Formula: | C24 H38 O3 |
| Formal charge: | 0 |
| Formula weight: | 374.557 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,3R,7E,17beta)-17-[(2R)-5-hydroxypentan-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)-7a-methyl-1-[(2R)-5-oxidanylpentan-2-yl]-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)CCCO)CCC12)C3 |
| InChI | InChI | 1.03 | InChI=1S/C24H38O3/c1-16(6-5-13-25)20-10-11-21-19(7-4-12-24(20,21)3)9-8-18-14-22(26)17(2)23(27)15-18/h8-9,16,20-23,25-27H,2,4-7,10-15H2,1,3H3/b19-9+/t16-,20-,21+,22-,23-,24-/m1/s1 |
| InChIKey | InChI | 1.03 | JPGZPBYJMAWTHF-HCMYXCKPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](CCCO)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3 |
| SMILES | CACTVS | 3.370 | C[CH](CCCO)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](CCCO)[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 | CC(CCCO)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C |
