A1AIH
概要
| 表記: | 2,5:6,9-dianhydro-1,3,7,8-tetradeoxy-4-O-({(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamoyl)-L-gluco-nonitol |
| 組成式: | C31 H44 N2 O8 S |
| 電荷: | 0 |
| 化学式量: | 604.755 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 | 2,5:6,9-dianhydro-1,3,7,8-tetradeoxy-4-O-({(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamoyl)-L-gluco-nonitol |
| OpenEye OEToolkits | 2.0.7 | [(2~{S},3~{S},5~{R})-5-methyl-2-[(2~{S})-oxolan-2-yl]oxolan-3-yl] ~{N}-[(2~{S},3~{R})-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate |
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 | COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1CC(C)OC1C1OCCC1 |
| InChI | InChI | 1.06 | InChI=1S/C31H44N2O8S/c1-21(2)19-33(42(36,37)25-14-12-24(38-4)13-15-25)20-27(34)26(18-23-9-6-5-7-10-23)32-31(35)41-29-17-22(3)40-30(29)28-11-8-16-39-28/h5-7,9-10,12-15,21-22,26-30,34H,8,11,16-20H2,1-4H3,(H,32,35)/t22-,26+,27-,28+,29+,30+/m1/s1 |
| InChIKey | InChI | 1.06 | HNDYYNUFXXLWEK-LDAKCSIQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3C[C@@H](C)O[C@H]3[C@@H]4CCCO4 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C[CH](C)O[CH]3[CH]4CCCO4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1C[C@@H]([C@@H](O1)[C@@H]2CCCO2)OC(=O)N[C@@H](Cc3ccccc3)[C@@H](CN(CC(C)C)S(=O)(=O)c4ccc(cc4)OC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC(C(O1)C2CCCO2)OC(=O)NC(Cc3ccccc3)C(CN(CC(C)C)S(=O)(=O)c4ccc(cc4)OC)O |
