prop-2-en-1-yl (2S,3S,4S,5R,6S)-6-{[2-(3-benzoylphenyl)(3-13C,3,3,3-2H3)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

• ChemBase编号: 172105
• 分子式: C25H26O9
• 平均质量: 471.46119484
• 单一同位素质量: 471.16103725
• SMILES: O1[C@H]([C@@H](O)[C@H]([C@@H]([C@@H]1C(=O)OCC=C)O)O)OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)[13CH3]
• Canonical SMILES: C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)C(c2cccc(c2)C(=O)c2ccccc2)[13CH3])[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C25H26O9/c1-3-12-32-24(31)22-20(28)19(27)21(29)25(33-22)34-23(30)14(2)16-10-7-11-17(13-16)18(26)15-8-5-4-6-9-15/h3-11,13-14,19-22,25,27-29H,1,12H2,2H3/t14?,19-,20-,21+,22-,25-/m0/s1/i2+1
• InChIKey: OZBPANSTJDBACD-UZZAXMJFSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl (2S,3S,4S,5R,6S)-6-{[2-(3-benzoylphenyl)(3-^1^3C,3,3,3-^2H₃)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC传统名: prop-2-en-1-yl (2S,3S,4S,5R,6S)-6-{[2-(3-benzoylphenyl)(3-^1^3C,3,3,3-^2H₃)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
• 别名: 1-(3-Benzoly-α-methylbenzeneacetate)-β-D-glucopyranuronic Acid Allyl Ester-13CD3; dl-Ketoprofen Glucuronide Allyl Ester-13CD3; Ketoprofen Allyl Glucuronate-13CD3; rac Ketoprofen Glucuronide Allyl Ester-13CD3

登记号

• PubChem SID: 164228015
• PubChem CID: 71749696

理论计算性质

• Acid pKa: 12.1619835
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.5426836
• LogD (pH = 7.4): 2.5426762
• Log P: 2.5426838
• 摩尔折射率: 118.746 cm^3
• 极化性: 47.26242 Å^3
• 极化表面积: 139.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - K200832

Intermediate in the production of labelled Ketoprofen metabolites