(2S,3S,4S,5R,6S)-6-{[(3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase编号: 170252
• 分子式: C39H43FN2O12
• 平均质量: 750.7633232
• 单一同位素质量: 750.28000305
• SMILES: c1(c(c(n(c1C(C)C)CC[C@H](C[C@H](CC(=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)O)O)c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1O
• Canonical SMILES: O[C@@H](C[C@H](CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@H]1O)O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1O
• InChI: InChI=1S/C39H43FN2O12/c1-20(2)31-30(37(50)41-26-10-6-7-11-27(26)45)29(21-8-4-3-5-9-21)32(22-12-14-23(40)15-13-22)42(31)17-16-24(43)18-25(44)19-28(46)53-39-35(49)33(47)34(48)36(54-39)38(51)52/h3-15,20,24-25,33-36,39,43-45,47-49H,16-19H2,1-2H3,(H,41,50)(H,51,52)/t24-,25-,33+,34+,35-,36+,39-/m1/s1
• InChIKey: XMAOEXNOMPWGAL-CEOYLLGZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-6-{[(3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-6-{[(3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-isopropyl-3-phenylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
• 别名: (βR,δR)-2-(4-Fluorophenyl)-β,δ-dihydroxy-4-[[(2-hydroxyphenyl)amino]carbonyl]-5-(1-methylethyl)-3-phenyl-1H-pyrrole-1-heptanoic Acid β-D-Glucopyranuronic Acid; 2-Hydroxy Atorvastatin Acyl-β-D-glucuronide 60%, contains up to 35% lactone

登记号

• PubChem SID: 164226162
• PubChem CID: 71748897

理论计算性质

• Acid pKa: 3.2476797
• 质子受体: 11
• 质子供体: 8
• LogD (pH = 5.5): 0.903164
• LogD (pH = 7.4): -0.3194749
• Log P: 3.135788
• 摩尔折射率: 192.4779 cm^3
• 极化性: 76.51767 Å^3
• 极化表面积: 228.24 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White Solid
• 熔点: 114-116°C

安全信息

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

详细说明

Toronto Research Chemicals - H828940

A metabolite of Atorvastatin (A791750).