FMV
Summary
| Name: | (1S,3R,5Z,7E,14beta,17alpha,20S)-20-[5-(1-hydroxy-1-methylethyl)furan-2-yl]-9,10-secopregna-5,7,10-triene-1,3-diol |
| Formula: | C28 H40 O4 |
| Formal charge: | 0 |
| Formula weight: | 440.615 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,3R,5Z,7E,14beta,17alpha,20S)-20-[5-(2-hydroxypropan-2-yl)furan-2-yl]-9,10-secopregna-5,7,10-triene-1,3-diol |
| OpenEye OEToolkits | 1.7.0 | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1S)-1-[5-(2-hydroxypropan-2-yl)furan-2-yl]ethyl]-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 | OC(c1oc(cc1)C(C3CCC4C(=C\C=C2/C(=C)C(O)CC(O)C2)\CCCC34C)C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H]([C@H]1CC[C@H]2C(\CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C)c4oc(cc4)C(C)(C)O |
| SMILES | CACTVS | 3.370 | C[CH]([CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C)c4oc(cc4)C(C)(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@H](c1ccc(o1)C(C)(C)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(c1ccc(o1)C(C)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C28H40O4/c1-17-20(15-21(29)16-24(17)30)9-8-19-7-6-14-28(5)22(10-11-23(19)28)18(2)25-12-13-26(32-25)27(3,4)31/h8-9,12-13,18,21-24,29-31H,1,6-7,10-11,14-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,28+/m0/s1 |
| InChIKey | InChI | 1.03 | LQSIVELXOQAADQ-YQCVTLPCSA-N |
