H27
概要
| 表記: | (2R)-2-[{(E)-2-[({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}carbamothioyl)amino]ethenyl}(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid |
| 組成式: | C34 H42 N4 O12 S2 |
| 電荷: | 0 |
| 化学式量: | 762.847 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 | (2R)-2-[{(E)-2-[({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}carbamothioyl)amino]ethenyl}(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid (non-preferred name) |
| OpenEye OEToolkits | 2.0.4 | (2~{R})-2-[[(~{E})-2-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]ethenyl]-(4-phenylphenyl)sulfonyl-amino]-3-methyl-butanoic 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 | c2c(S(N(/C=C/NC(NC1C(C(OC(=O)C)C(OC(=O)C)C(COC(=O)C)O1)NC(=O)C)=S)C(C(O)=O)C(C)C)(=O)=O)ccc(c2)c3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C34H42N4O12S2/c1-19(2)29(33(43)44)38(52(45,46)26-14-12-25(13-15-26)24-10-8-7-9-11-24)17-16-35-34(51)37-32-28(36-20(3)39)31(49-23(6)42)30(48-22(5)41)27(50-32)18-47-21(4)40/h7-17,19,27-32H,18H2,1-6H3,(H,36,39)(H,43,44)(H2,35,37,51)/b17-16+/t27-,28-,29-,30-,31-,32-/m1/s1 |
| InChIKey | InChI | 1.03 | NIEQAOCPXJWQAU-NPCCVVQBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H](N(/C=C/NC(=S)N[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](N(C=CNC(=S)N[CH]1O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1NC(C)=O)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC(C)[C@H](C(=O)O)N(/C=C/NC(=S)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)S(=O)(=O)c2ccc(cc2)c3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC(C)C(C(=O)O)N(C=CNC(=S)NC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)S(=O)(=O)c2ccc(cc2)c3ccccc3 |
