XC8
概要
| 表記: | 4'-fluoro-6-(trifluoromethyl)[1,1'-biphenyl]-2-yl 2-acetamido-2-deoxy-beta-D-galactopyranoside |
| 組成式: | C21 H21 F4 N O6 |
| 電荷: | 0 |
| 化学式量: | 459.388 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 | 4'-fluoro-6-(trifluoromethyl)[1,1'-biphenyl]-2-yl 2-acetamido-2-deoxy-beta-D-galactopyranoside |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[2-(4-fluorophenyl)-3-(trifluoromethyl)phenoxy]-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide |
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 | FC(F)(F)c1cccc(OC2OC(CO)C(O)C(O)C2NC(C)=O)c1c1ccc(F)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C21H21F4NO6/c1-10(28)26-17-19(30)18(29)15(9-27)32-20(17)31-14-4-2-3-13(21(23,24)25)16(14)11-5-7-12(22)8-6-11/h2-8,15,17-20,27,29-30H,9H2,1H3,(H,26,28)/t15-,17-,18+,19-,20-/m1/s1 |
| InChIKey | InChI | 1.06 | HRLDWJXNEKTIOQ-XIKSMUEASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2cccc(c2c3ccc(F)cc3)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2cccc(c2c3ccc(F)cc3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1Oc2cccc(c2c3ccc(cc3)F)C(F)(F)F)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC1C(C(C(OC1Oc2cccc(c2c3ccc(cc3)F)C(F)(F)F)CO)O)O |
