(2S,3S,4S,5R,6S)-6-[2-(9-carboxynonyl)-4-hydroxy-5,6-dimethoxy-3-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase编号: 170323
• 分子式: C25H38O12
• 平均质量: 530.56202
• 单一同位素质量: 530.23632666
• SMILES: c1(c(c(c(c(c1OC)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)CCCCCCCCCC(=O)O)C)O)OC
• Canonical SMILES: COc1c(O)c(C)c(c(c1OC)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)CCCCCCCCCC(=O)O
• InChI: InChI=1S/C25H38O12/c1-13-14(11-9-7-5-4-6-8-10-12-15(26)27)20(23(35-3)21(34-2)16(13)28)36-25-19(31)17(29)18(30)22(37-25)24(32)33/h17-19,22,25,28-31H,4-12H2,1-3H3,(H,26,27)(H,32,33)/t17-,18-,19+,22-,25+/m0/s1
• InChIKey: WYULJZYKVBLTPM-ASSRNRPHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-6-[2-(9-carboxynonyl)-4-hydroxy-5,6-dimethoxy-3-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-6-[2-(9-carboxynonyl)-4-hydroxy-5,6-dimethoxy-3-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• 别名: 4-Hydroxy-2-(10-carboxydecyl)-5,6-dimethoxy-3-methylphenyl β-D-Glucopyranosiduronic Acid; 4-Hydroxy-2-(10-carboxydecyl)-5,6-dimethoxy-3-methylphenyl β-D-Glucuronide

登记号

• PubChem SID: 164226233
• PubChem CID: 71748922

理论计算性质

• Acid pKa: 3.025866
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): -0.27931076
• LogD (pH = 7.4): -3.075222
• Log P: 2.810698
• 摩尔折射率: 128.1148 cm^3
• 极化性: 50.91876 Å^3
• 极化表面积: 192.44 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - H884905

Glucuronide of oxidation product of Idebenone (I170050).