41V
概要
| 表記: | (1R,3R,7Z,14beta,17alpha)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol |
| 組成式: | C26 H44 O3 |
| 電荷: | 0 |
| 化学式量: | 404.626 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,3R,7Z,14beta,17alpha)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol |
| OpenEye OEToolkits | 1.7.6 | (1R,3R)-5-[(2Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-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 |
| SMILES | ACDLabs | 12.01 | OC3CC(=C/C=C1/CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)\CC(O)C3 |
| InChI | InChI | 1.03 | InChI=1S/C26H44O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,5-8,11-17H2,1-4H3/b20-10-/t18-,21-,22-,23-,24-,26-/m1/s1 |
| InChIKey | InChI | 1.03 | PKFBWEUIKKCWEW-VWYYVUTKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2\C(CCC[C@]12C)=C/[CH]=[C@@]3C[C@@H](O)[CH2][C@H](O)C3 |
| SMILES | CACTVS | 3.385 | C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2][CH](O)C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]\2[C@@]1(CCC/C2=C/C=C3C[C@H](C[C@@H](C3)O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C |
