HC2
概要
| 表記: | 20-HYDROXYCHOLESTEROL |
| 別名: | (3BETA,20R)-CHOLEST-5-ENE-3,20-DIOL |
| 組成式: | C27 H46 O2 |
| 電荷: | 0 |
| 化学式量: | 402.653 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (3beta,14beta,17alpha,20R)-cholest-5-ene-3,20-diol |
| OpenEye OEToolkits | 1.5.0 | (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
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 | OC(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)(C)CCCC(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)CCC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
| SMILES | CACTVS | 3.341 | CC(C)CCC[C](C)(O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)CCC[C@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | MCKLJFJEQRYRQT-MGNSQDQZSA-N |
