Z8G
概要
| 表記: | N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide |
| 組成式: | C26 H25 F8 N O4 S |
| 電荷: | 0 |
| 化学式量: | 599.533 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 | N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(3~{R},3~{a}~{S},9~{b}~{S})-9~{b}-(4-fluorophenyl)sulfonyl-7-[1,1,1,2,3,3,3-heptakis(fluoranyl)propan-2-yl]-1,2,3,3~{a},4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-methyl-2-oxidanyl-propanamide |
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 | c1(C(C(F)(F)F)(F)C(F)(F)F)cc2c(cc1)C3(C(CC2)C(CC3)NC(=O)C(O)(C)C)S(=O)(c4ccc(cc4)F)=O |
| InChI | InChI | 1.03 | InChI=1S/C26H25F8NO4S/c1-22(2,37)21(36)35-20-11-12-23(40(38,39)17-7-5-16(27)6-8-17)18-10-4-15(13-14(18)3-9-19(20)23)24(28,25(29,30)31)26(32,33)34/h4-8,10,13,19-20,37H,3,9,11-12H2,1-2H3,(H,35,36)/t19-,20+,23+/m0/s1 |
| InChIKey | InChI | 1.03 | JZUVTKBHDNIOHD-MIZPHKNDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)C(=O)N[C@@H]1CC[C@@]2([C@H]1CCc3cc(ccc23)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4 |
| SMILES | CACTVS | 3.385 | CC(C)(O)C(=O)N[CH]1CC[C]2([CH]1CCc3cc(ccc23)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C(=O)N[C@@H]1CC[C@@]2([C@H]1CCc3c2ccc(c3)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c4ccc(cc4)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C(=O)NC1CCC2(C1CCc3c2ccc(c3)C(C(F)(F)F)(C(F)(F)F)F)S(=O)(=O)c4ccc(cc4)F)O |
