(2S,3S,4S,5R,6S)-6-{[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase编号: 169597
• 分子式: C21H30O9
• 平均质量: 426.4575
• 单一同位素质量: 426.18898254
• SMILES: c1cc(cc(c1C)OCCCC(C(=O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)(C)C)C
• Canonical SMILES: OC(=O)[C@@H]1O[C@@H](OC(=O)C(CCCOc2cc(C)ccc2C)(C)C)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H30O9/c1-11-6-7-12(2)13(10-11)28-9-5-8-21(3,4)20(27)30-19-16(24)14(22)15(23)17(29-19)18(25)26/h6-7,10,14-17,19,22-24H,5,8-9H2,1-4H3,(H,25,26)/t14-,15-,16+,17-,19-/m0/s1
• InChIKey: CJMNXSKEVNPQOK-LVEJAMMSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-6-{[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-6-{[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
• 别名: 1-[5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoate] β-D-Glucopyranuroic Acid; Gemfibrozil Glucuronide; Gemfibrozil 1-O-β-Glucuronide

登记号

• CAS号: 91683-38-4
• PubChem SID: 162263729
• PubChem CID: 88127

理论计算性质

• Acid pKa: 3.4917974
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.442291
• LogD (pH = 7.4): -0.93597525
• Log P: 2.4418502
• 摩尔折射率: 104.1177 cm^3
• 极化性: 41.734947 Å^3
• 极化表面积: 142.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White to Pale Yellow Solid
• 熔点: 123-130°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - G305760

The major metabolite of Gemfibrozil.