ESZ
Summary
| Name: | (14beta,16alpha,17alpha)-16-bromoestra-1,3,5(10)-triene-3,17-diol |
| Formula: | C18 H23 Br O2 |
| Formal charge: | 0 |
| Formula weight: | 351.278 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (14beta,16alpha,17alpha)-16-bromoestra-1,3,5(10)-triene-3,17-diol |
| OpenEye OEToolkits | 1.9.2 | (8R,9S,13S,14S,16R,17R)-16-bromanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | BrC4CC3C2C(c1ccc(O)cc1CC2)CCC3(C)C4O |
| InChI | InChI | 1.03 | InChI=1S/C18H23BrO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 |
| InChIKey | InChI | 1.03 | ICCJJRSEGGYXMX-ZXXIGWHRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](Br)[C@@H]2O |
| SMILES | CACTVS | 3.385 | C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](Br)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)Br)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Br)O |
