YS3
Summary
| Name: | (1R,3R,7E,17beta)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
| Formula: | C26 H42 O3 |
| Formal charge: | 0 |
| Formula weight: | 402.61 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,3R,7E,17beta)-17-[(2R)-5-hydroxy-5-methylhexan-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-methyl-5-oxidanyl-hexan-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)CCC(O)(C)C)CCC12)C3 |
| InChI | InChI | 1.03 | InChI=1S/C26H42O3/c1-17(12-14-25(3,4)29)21-10-11-22-20(7-6-13-26(21,22)5)9-8-19-15-23(27)18(2)24(28)16-19/h8-9,17,21-24,27-29H,2,6-7,10-16H2,1,3-5H3/b20-9+/t17-,21-,22+,23-,24-,26-/m1/s1 |
| InChIKey | InChI | 1.03 | JLJBOAPFTSKXIR-PXIOBPQKSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](CCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3C[C@@H](O)C(=C)[C@H](O)C3 |
| SMILES | CACTVS | 3.370 | C[CH](CCC(C)(C)O)[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](CCC(C)(C)O)[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(CCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C |
