KEM
概要
| 表記: | (3E,5R)-8-[(1S,3AR,4R,7AS)-1-HYDROXY-7A-METHYL-5-OXOOCTAHYDRO-1H-INDEN-4-YL]-5-METHYL-2,6-DIOXOOCT-3-ENOATE |
| 組成式: | C19 H25 O6 |
| 電荷: | -1 |
| 化学式量: | 349.398 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 | (3E,5R)-8-[(1S,3aR,4R,7aS)-1-hydroxy-7a-methyl-5-oxooctahydro-1H-inden-4-yl]-5-methyl-2,6-dioxooct-3-enoate |
| OpenEye OEToolkits | 1.6.1 | (E,5R)-8-[(1S,3aR,4R,7aS)-1-hydroxy-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]-5-methyl-2,6-dioxo-oct-3-enoate |
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 | [O-]C(=O)C(=O)\C=C\C(C(=O)CCC1C(=O)CCC2(C1CCC2O)C)C |
| SMILES_CANONICAL | CACTVS | 3.352 | C[C@H](\C=C\C(=O)C([O-])=O)C(=O)CC[C@@H]1[C@H]2CC[C@H](O)[C@@]2(C)CCC1=O |
| SMILES | CACTVS | 3.352 | C[CH](C=CC(=O)C([O-])=O)C(=O)CC[CH]1[CH]2CC[CH](O)[C]2(C)CCC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C[C@H](\C=C\C(=O)C(=O)[O-])C(=O)CC[C@@H]1[C@H]2CC[C@@H]([C@]2(CCC1=O)C)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC(C=CC(=O)C(=O)[O-])C(=O)CCC1C2CCC(C2(CCC1=O)C)O |
| InChI | InChI | 1.03 | InChI=1S/C19H26O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,11-13,17,23H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/b6-3+/t11-,12-,13-,17+,19+/m1/s1 |
| InChIKey | InChI | 1.03 | PAPYZGVUTPWUFW-WDRCEGBMSA-M |
