EZT
概要
| 表記: | (17BETA)-17-{(E)-2-[2-(TRIFLUOROMETHYL)PHENYL]VINYL}ESTRA-1(10),2,4-TRIENE-3,17-DIOL |
| 組成式: | C27 H29 F3 O2 |
| 電荷: | 0 |
| 化学式量: | 442.513 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (14beta,17alpha)-17-{(E)-2-[2-(trifluoromethyl)phenyl]ethenyl}estra-1(10),2,4-triene-3,17-diol |
| OpenEye OEToolkits | 1.5.0 | (8R,9S,13S,14S,17R)-13-methyl-17-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | FC(F)(F)c1ccccc1\C=C\C4(O)CCC5C3C(c2ccc(O)cc2CC3)CCC45C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)\C=C\c5ccccc5C(F)(F)F |
| SMILES | CACTVS | 3.341 | C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C=Cc5ccccc5C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(\C=C\c5ccccc5C(F)(F)F)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC3c4ccc(cc4CCC3C1CCC2(C=Cc5ccccc5C(F)(F)F)O)O |
| InChI | InChI | 1.03 | InChI=1S/C27H29F3O2/c1-25-13-11-21-20-9-7-19(31)16-18(20)6-8-22(21)24(25)12-15-26(25,32)14-10-17-4-2-3-5-23(17)27(28,29)30/h2-5,7,9-10,14,16,21-22,24,31-32H,6,8,11-13,15H2,1H3/b14-10+/t21-,22-,24+,25+,26+/m1/s1 |
| InChIKey | InChI | 1.03 | WSMPLUQFTPBNJI-NYFISDDFSA-N |
