(3R,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoic acid

• ChemBase编号: 176054
• 分子式: C22H26FN3O6S
• 平均质量: 479.5217432
• 单一同位素质量: 479.15263479
• SMILES: c1(ccc(cc1)c1nc(nc(c1/C=C/C(=O)C[C@H](CC(=O)O)O)C(C)C)N(S(=O)(=O)C)C)F
• Canonical SMILES: O=C(C[C@H](CC(=O)O)O)/C=C/c1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)C)C)C(C)C
• InChI: InChI=1S/C22H26FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,17,28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t17-/m1/s1
• InChIKey: SGVASDMKSZUTTN-OAGJVSPASA-N

名称和登记号

名称

• IUPAC标准名: (3R,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoic acid
• IUPAC传统名: (3R,6E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethanesulfonamido)pyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoic acid
• 别名: (3R,6E)-7-[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3-hydroxy-5-oxo-6-heptenoic Acid; 3-Hydroxy-5-keto Rosuvastatin; 5-Oxo Rosuvastatin

登记号

• PubChem SID: 164231964
• PubChem CID: 67025025

理论计算性质

• Acid pKa: 3.8879156
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.9456552
• LogD (pH = 7.4): -0.6567922
• Log P: 2.5630004
• 摩尔折射率: 120.4305 cm^3
• 极化性: 47.596954 Å^3
• 极化表面积: 137.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Solid

安全信息

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

详细说明

Toronto Research Chemicals - O862000

Rosuvastatin (R700500) impurity.

参考文献

• Endo, A., et al.: J. Antibiot., 32, 852 (1979)
• Beck, G., et al.: J. Med. Chem., 33, 52 (1979)
• Koga, T., et al.: Lipids, 30, 775 (1979)