(2S,3S,4S,5R,6S)-6-({2-[(4R,6R)-6-{2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase编号: 160861
• 分子式: C42H47FN2O11
• 平均质量: 774.8277832
• 单一同位素质量: 774.31638855
• SMILES: c1(c(c(n(c1C(C)C)CC[C@@H]1C[C@H](CC(=O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC(O1)(C)C)c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(O[C@@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@H]1O)O)O)C[C@H]1C[C@@H](CCn2c(C(C)C)c(c(c2c2ccc(cc2)F)c2ccccc2)C(=O)Nc2ccccc2)OC(O1)(C)C
• InChI: InChI=1S/C42H47FN2O11/c1-23(2)33-32(39(50)44-27-13-9-6-10-14-27)31(24-11-7-5-8-12-24)34(25-15-17-26(43)18-16-25)45(33)20-19-28-21-29(56-42(3,4)55-28)22-30(46)53-41-37(49)35(47)36(48)38(54-41)40(51)52/h5-18,23,28-29,35-38,41,47-49H,19-22H2,1-4H3,(H,44,50)(H,51,52)/t28-,29-,35+,36+,37-,38+,41-/m1/s1
• InChIKey: RNHHMVDCNAXMPY-CKTAWKFTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-6-({2-[(4R,6R)-6-{2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-6-({2-[(4R,6R)-6-{2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
• 别名: Atorvastatin Acetonide Acyl-β-D-glucuronide

登记号

• PubChem SID: 162254996
• PubChem CID: 71313515

理论计算性质

• Acid pKa: 3.1733022
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): 2.8394458
• LogD (pH = 7.4): 1.691734
• Log P: 5.141778
• 摩尔折射率: 202.704 cm^3
• 极化性: 80.81136 Å^3
• 极化表面积: 186.01 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - A791700

Protected metabolite of Atorvastatin.