WO0
概要
| 表記: | [(2S,3S,4aR,8aR)-2-hydroxy-3,5,5,8,8-pentamethyldecahydronaphthalen-2-yl]acetic acid |
| 組成式: | C17 H30 O3 |
| 電荷: | 0 |
| 化学式量: | 282.418 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 | [(2S,3S,4aR,8aR)-2-hydroxy-3,5,5,8,8-pentamethyldecahydronaphthalen-2-yl]acetic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[(2~{S},3~{S},4~{a}~{R},8~{a}~{R})-3,5,5,8,8-pentamethyl-2-oxidanyl-3,4,4~{a},6,7,8~{a}-hexahydro-1~{H}-naphthalen-2-yl]ethanoic acid |
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 | O=C(O)CC1(O)CC2C(CC1C)C(C)(C)CCC2(C)C |
| InChI | InChI | 1.06 | InChI=1S/C17H30O3/c1-11-8-12-13(9-17(11,20)10-14(18)19)16(4,5)7-6-15(12,2)3/h11-13,20H,6-10H2,1-5H3,(H,18,19)/t11-,12+,13+,17-/m0/s1 |
| InChIKey | InChI | 1.06 | ROMWJRAXZKFARW-ZBYUQBLASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[C@@H]2[C@@H](C[C@]1(O)CC(O)=O)C(C)(C)CCC2(C)C |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH]2[CH](C[C]1(O)CC(O)=O)C(C)(C)CCC2(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1C[C@@H]2[C@@H](C[C@@]1(CC(=O)O)O)C(CCC2(C)C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC2C(CC1(CC(=O)O)O)C(CCC2(C)C)(C)C |
