(2E)-3-(2-butyl-1-{[4-({[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(methoxycarbonyl)oxan-2-yl]oxy}carbonyl)phenyl]methyl}-1H-imidazol-5-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid

• ChemBase编号: 168137
• 分子式: C30H34N2O10S
• 平均质量: 614.66336
• 单一同位素质量: 614.1934163
• SMILES: c1nc(n(c1/C=C(\Cc1cccs1)/C(=O)O)Cc1ccc(cc1)C(=O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)OC)CCCC
• Canonical SMILES: CCCCc1ncc(n1Cc1ccc(cc1)C(=O)O[C@@H]1O[C@@H](C(=O)OC)[C@H]([C@@H]([C@@H]1O)O)O)/C=C(/C(=O)O)\Cc1cccs1
• InChI: InChI=1S/C30H34N2O10S/c1-3-4-7-22-31-15-20(13-19(27(36)37)14-21-6-5-12-43-21)32(22)16-17-8-10-18(11-9-17)28(38)42-30-25(35)23(33)24(34)26(41-30)29(39)40-2/h5-6,8-13,15,23-26,30,33-35H,3-4,7,14,16H2,1-2H3,(H,36,37)/b19-13+/t23-,24-,25+,26-,30-/m0/s1
• InChIKey: SHPCNVYTZHMNHD-DYPKEHDCSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(2-butyl-1-{[4-({[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(methoxycarbonyl)oxan-2-yl]oxy}carbonyl)phenyl]methyl}-1H-imidazol-5-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid
• IUPAC传统名: (2E)-3-(2-butyl-3-{[4-({[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(methoxycarbonyl)oxan-2-yl]oxy}carbonyl)phenyl]methyl}imidazol-4-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid
• 别名: (E)-3-[2-Butyl-1-[(4-carboxyphenyl)methyl]imidazol-5-yl]-2-(2-thienylmethyl)-2-propenoic Acid β-D-Glucuronide Methyl Ester; Eprosartan Acyl-β-D-glucuronide Methyl Ester

登记号

• PubChem SID: 162262269
• PubChem CID: 71316385

理论计算性质

• Acid pKa: 3.7818124
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 2.2351131
• LogD (pH = 7.4): 1.6573048
• Log P: 2.2565725
• 摩尔折射率: 154.092 cm^3
• 极化性: 59.983456 Å^3
• 极化表面积: 177.64 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol

详细说明

Toronto Research Chemicals - E590115

Protected Eprosartan metabolite.