ENM
Summary
| Name: | (5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)OXY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3H-CYCLOPENTA[A]PHENANTHREN-3-ONE |
| Formula: | C27 H36 F2 O3 |
| Formal charge: | 0 |
| Formula weight: | 446.57 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-difluorobenzyl)oxy]ethyl}-17-hydroxy-10-methylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (5S,8R,9S,10S,13R,14S,17S)-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Fc1cc(cc(F)c1)COCCC35C(C2CCC4C(C2CC3)(C)CCC(=O)C4)CCC5O |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(CCOCc5cc(F)cc(F)c5)[C@@H](O)CC[C@@H]34 |
| SMILES | CACTVS | 3.341 | C[C]12CCC(=O)C[CH]1CC[CH]3[CH]2CC[C]4(CCOCc5cc(F)cc(F)c5)[CH](O)CC[CH]34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)CCOCc5cc(cc(c5)F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)CCOCc5cc(cc(c5)F)F |
| InChI | InChI | 1.03 | InChI=1S/C27H36F2O3/c1-26-8-6-21(30)14-18(26)2-3-22-23(26)7-9-27(24(22)4-5-25(27)31)10-11-32-16-17-12-19(28)15-20(29)13-17/h12-13,15,18,22-25,31H,2-11,14,16H2,1H3/t18-,22+,23-,24-,25-,26-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | AJODXHGZHBERGJ-JLYQOUBASA-N |
