(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[4-(2-methylpropyl)phenyl]butanoyl}oxy)oxane-2-carboxylic acid

• ChemBase编号: 163120
• 分子式: C20H28O8
• 平均质量: 396.43152
• 单一同位素质量: 396.17841786
• SMILES: c1c(ccc(c1)C(CC)C(=O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)CC(C)C
• Canonical SMILES: CCC(c1ccc(cc1)CC(C)C)C(=O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C20H28O8/c1-4-13(12-7-5-11(6-8-12)9-10(2)3)19(26)28-20-16(23)14(21)15(22)17(27-20)18(24)25/h5-8,10,13-17,20-23H,4,9H2,1-3H3,(H,24,25)/t13?,14-,15-,16+,17-,20-/m0/s1
• InChIKey: QOBZSCBWONUETE-HMCJVFJUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[4-(2-methylpropyl)phenyl]butanoyl}oxy)oxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[4-(2-methylpropyl)phenyl]butanoyl}oxy)oxane-2-carboxylic acid
• 别名: α-Ethyl-4-(2-methylpropyl)benzeneacetate β-D-Glucopyranuronic Acid; Butibufen Acyl-β-D-glucuronide(Mixture of Diastereomers)

登记号

• PubChem SID: 162257255
• PubChem CID: 71314318

理论计算性质

• Acid pKa: 3.4703622
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.32018387
• LogD (pH = 7.4): -1.0437001
• Log P: 2.3403332
• 摩尔折射率: 97.6315 cm^3
• 极化性: 39.25078 Å^3
• 极化表面积: 133.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B689965

A glucuronide metabolite of Butibufen (B689960).