sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-6-[(2S)-1-hydroxypropan-2-yl]-5-(methoxymethyl)-2-(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate

• ChemBase编号: 170328
• 分子式: C26H33FNNaO6
• 平均质量: 497.5314932
• 单一同位素质量: 497.21896028
• SMILES: c1(c(c(nc(c1/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C(C)C)[C@H](C)CO)COC)c1ccc(cc1)F.[Na+]
• Canonical SMILES: COCc1c(c2ccc(cc2)F)c(/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)c(nc1[C@@H](CO)C)C(C)C.[Na+]
• InChI: InChI=1S/C26H34FNO6.Na/c1-15(2)25-21(10-9-19(30)11-20(31)12-23(32)33)24(17-5-7-18(27)8-6-17)22(14-34-4)26(28-25)16(3)13-29;/h5-10,15-16,19-20,29-31H,11-14H2,1-4H3,(H,32,33);/q;+1/p-1/b10-9+;/t16-,19-,20-;/m1./s1
• InChIKey: KXWIMFNOEPAPDJ-ZZDRRHRHSA-M

名称和登记号

名称

• IUPAC标准名: sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-6-[(2S)-1-hydroxypropan-2-yl]-5-(methoxymethyl)-2-(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate
• IUPAC传统名: sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-6-[(2S)-1-hydroxypropan-2-yl]-2-isopropyl-5-(methoxymethyl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate
• 别名: (3R,5S,6E)-7-[4-(4-Fluorophenyl)-6-[(1S)-2-hydroxy-1-methylethyl]-5-(methoxymethyl)-2-(1-methylethyl)-3-pyridinyl]-3,5-dihydroxy-6-heptenoic Acid Sodium Salt; M-23 Metabolite; Hydroxy Cerivastatin Sodium Salt

登记号

• CAS号: 189060-31-9
• PubChem SID: 164226238
• PubChem CID: 23667926

理论计算性质

• Acid pKa: 4.024328
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.3443724
• LogD (pH = 7.4): -0.1670353
• Log P: 1.577836
• 摩尔折射率: 139.435 cm^3
• 极化性: 50.28541 Å^3
• 极化表面积: 122.94 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: Off-White Solid
• 熔点: 106-108°C

安全信息

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

详细说明

Toronto Research Chemicals - H900250

A metabolite of Cerivastatin, a competitive inhibitor of HMG-CoA reductase.

参考文献

• Boberg, M., et al.: Drug Metab. Dispos., 25, 321 (1997)