benzyl (3S,5S,6S)-6-{[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

• ChemBase编号: 169600
• 分子式: C28H36O9
• 平均质量: 516.58004
• 单一同位素质量: 516.23593273
• SMILES: c1cc(cc(c1C)OCCCC(C(=O)O[C@@H]1OC([C@H](C([C@H]1O)O)O)C(=O)OCc1ccccc1)(C)C)C
• Canonical SMILES: O=C(C1O[C@@H](OC(=O)C(CCCOc2cc(C)ccc2C)(C)C)[C@@H](C([C@@H]1O)O)O)OCc1ccccc1
• InChI: InChI=1S/C28H36O9/c1-17-11-12-18(2)20(15-17)34-14-8-13-28(3,4)27(33)37-26-23(31)21(29)22(30)24(36-26)25(32)35-16-19-9-6-5-7-10-19/h5-7,9-12,15,21-24,26,29-31H,8,13-14,16H2,1-4H3/t21?,22-,23-,24?,26-/m0/s1
• InChIKey: SITQJRWVLLGBDA-UCIXAUPWSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (3S,5S,6S)-6-{[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC传统名: benzyl (3S,5S,6S)-6-{[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
• 别名: Gemfibrozil 1-O-β-D-Glucuronide Benzyl Ester

登记号

• PubChem SID: 162263732
• PubChem CID: 71317056

理论计算性质

• Acid pKa: 12.161984
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 4.312217
• LogD (pH = 7.4): 4.31221
• Log P: 4.312217
• 摩尔折射率: 133.4994 cm^3
• 极化性: 53.32129 Å^3
• 极化表面积: 131.75 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Methanol
• 外观: White Foam

安全信息

• 保存条件: -20°C Freezer, Under inert atmosphere

详细说明

Toronto Research Chemicals - G305770

Gemfibrozil glucuronide derivative.