prop-2-en-1-yl (3S,5S,6S)-6-{[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

• ChemBase编号: 169599
• 分子式: C24H34O9
• 平均质量: 466.52136
• 单一同位素质量: 466.22028267
• SMILES: c1cc(cc(c1C)OCCCC(C(=O)O[C@@H]1OC([C@H](C([C@H]1O)O)O)C(=O)OCC=C)(C)C)C
• Canonical SMILES: C=CCOC(=O)C1O[C@@H](OC(=O)C(CCCOc2cc(C)ccc2C)(C)C)[C@@H](C([C@@H]1O)O)O
• InChI: InChI=1S/C24H34O9/c1-6-11-31-21(28)20-18(26)17(25)19(27)22(32-20)33-23(29)24(4,5)10-7-12-30-16-13-14(2)8-9-15(16)3/h6,8-9,13,17-20,22,25-27H,1,7,10-12H2,2-5H3/t17?,18-,19-,20?,22-/m0/s1
• InChIKey: SQWCELLFUXRDOB-VYAKAHFNSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl (3S,5S,6S)-6-{[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC传统名: prop-2-en-1-yl (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 Allyl Ester

登记号

• PubChem SID: 162263731
• PubChem CID: 71317055

理论计算性质

• Acid pKa: 12.161984
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.318994
• LogD (pH = 7.4): 3.3189867
• Log P: 3.318994
• 摩尔折射率: 118.0495 cm^3
• 极化性: 47.2104 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: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Pale-Yellow Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - G305765

Gemfibrozil glucuronide derivative.