methyl (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

• ChemBase编号: 177620
• 分子式: C23H30FN3O6S
• 平均质量: 495.5642032
• 单一同位素质量: 495.18393492
• SMILES: c1(ccc(cc1)c1nc(nc(c1/C=C/[C@H](C[C@H](CC(=O)OC)O)O)C(C)C)N(S(=O)(=O)C)C)F
• Canonical SMILES: COC(=O)C[C@@H](C[C@@H](/C=C/c1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)C)C)C(C)C)O)O
• InChI: InChI=1S/C23H30FN3O6S/c1-14(2)21-19(11-10-17(28)12-18(29)13-20(30)33-4)22(15-6-8-16(24)9-7-15)26-23(25-21)27(3)34(5,31)32/h6-11,14,17-18,28-29H,12-13H2,1-5H3/b11-10+/t17-,18-/m1/s1
• InChIKey: SUTPUCLJAVPJRS-NDZBKKTDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
• IUPAC传统名: methyl (3R,5S,6E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
• 别名: (3R,5S,6E)-7-[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoic Acid Methyl Ester; Rosuvastatin Methyl Ester

登记号

• CAS号: 147118-40-9
• MDL号: MFCD12756002
• PubChem SID: 164233530
• PubChem CID: 25183331

理论计算性质

• Acid pKa: 14.5440035
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.0688546
• LogD (pH = 7.4): 2.0688546
• Log P: 2.0688546
• 摩尔折射率: 126.2074 cm^3
• 极化性: 50.21372 Å^3
• 极化表面积: 129.92 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - R700565

Rosuvastatin Methyl Ester is an impurity of Rosuvastatin (R700500) in the pharmaceutical dosage forms under forced degradation conditions.

参考文献

• Lennernas, H., et al.: Clin. Pharmacokinet., 32, 403 (1997)
• Kivisto, K., et al.: Br. J. Clin. Pharmacol., 46, 49 (1997)
• Lan, K., et al.: J. Pharm. Biomed. Anal., 44, 540 (1997)