ZSV
概要
| 表記: | (R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium |
| 組成式: | C32 H35 N2 O8 |
| 電荷: | 1 |
| 化学式量: | 575.629 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | [(2~{S})-5-carboxy-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.06 | InChI=1S/C32H34N2O8/c1-3-16-34(18-22-6-4-5-7-26(22)31(37)33-17-21-8-11-24(40-2)12-9-21)19-23-10-14-27-30(29(23)32(38)39)41-20-25(42-27)13-15-28(35)36/h3-12,14,25H,1,13,15-20H2,2H3,(H,33,37)(H,35,36)(H,38,39)/p+1/t25-/m0/s1 |
| InChIKey | InChI | 1.06 | ZRNNRYOIYQTQFF-VWLOTQADSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CNC(=O)c2ccccc2C[NH+](CC=C)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(CNC(=O)c2ccccc2C[NH+](CC=C)Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)CNC(=O)c2ccccc2C[NH+](CC=C)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)CNC(=O)c2ccccc2C[NH+](CC=C)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O |
