2WV
概要
| 表記: | (3S,6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-1,3-diol |
| 別名: | CAR-S |
| 組成式: | C30 H54 O3 |
| 電荷: | 0 |
| 化学式量: | 462.748 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | (3~{S},6~{R})-6-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]heptane-1,3-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 |
| InChI | InChI | 1.03 | InChI=1S/C30H54O3/c1-20(6-8-23(32)14-17-31)25-10-11-26-24-9-7-22-18-21(19-28(2,3)33)12-15-29(22,4)27(24)13-16-30(25,26)5/h20-27,31-33H,6-19H2,1-5H3/t20-,21-,22-,23+,24+,25-,26+,27+,29+,30-/m1/s1 |
| InChIKey | InChI | 1.03 | BELGEHMGZKEZEK-XXWWFROJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CC[C@H](O)CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)CC(C)(C)O |
| SMILES | CACTVS | 3.385 | C[CH](CC[CH](O)CCO)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)CC(C)(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](CC[C@@H](CCO)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)CC(C)(C)O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CCC(CCO)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)CC(C)(C)O)C)C |
