WSR
概要
| 表記: | (1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-1-[(2R)-6-fluoro-5-oxohexan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl hydrogen sulfate (non-preferred name) |
| 組成式: | C25 H41 F O5 S |
| 電荷: | 0 |
| 化学式量: | 472.653 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-1-[(2R)-6-fluoro-5-oxohexan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl hydrogen sulfate (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | [(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(2~{R})-6-fluoranyl-5-oxidanylidene-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate |
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 | 12.01 | FCC(=O)CCC(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OS(=O)(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C25H41FO5S/c1-16(4-6-18(27)15-26)21-8-9-22-20-7-5-17-14-19(31-32(28,29)30)10-12-24(17,2)23(20)11-13-25(21,22)3/h16-17,19-23H,4-15H2,1-3H3,(H,28,29,30)/t16-,17-,19-,20+,21-,22+,23+,24+,25-/m1/s1 |
| InChIKey | InChI | 1.06 | MVPISWRWXKQVBV-CIQXVCGBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CCC(=O)CF)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | C[CH](CCC(=O)CF)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CCC(=O)CF)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C |
