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

• ChemBase编号: 166261
• 分子式: C26H32FNaO6
• 平均质量: 482.5168532
• 单一同位素质量: 482.20806125
• SMILES: c1(cc(c(c(c1CO)c1ccc(cc1)F)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C(C)C)[C@@H](CO)C.[Na+]
• Canonical SMILES: OC[C@H](c1cc(C(C)C)c(c(c1CO)c1ccc(cc1)F)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C.[Na+]
• InChI: InChI=1S/C26H33FO6.Na/c1-15(2)22-12-23(16(3)13-28)24(14-29)26(17-4-6-18(27)7-5-17)21(22)9-8-19(30)10-20(31)11-25(32)33;/h4-9,12,15-16,19-20,28-31H,10-11,13-14H2,1-3H3,(H,32,33);/q;+1/p-1/b9-8+;/t16-,19-,20-;/m1./s1
• InChIKey: AQZWHUANVMKXMT-UHVOYLANSA-M

名称和登记号

名称

• IUPAC标准名: sodium (3R,5S,6E)-7-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-[(2S)-1-hydroxypropan-2-yl]-6-(propan-2-yl)phenyl]-3,5-dihydroxyhept-6-enoate
• IUPAC传统名: sodium (3R,5S,6E)-7-[2-(4-fluorophenyl)-3-(hydroxymethyl)-4-[(2S)-1-hydroxypropan-2-yl]-6-isopropylphenyl]-3,5-dihydroxyhept-6-enoate
• 别名: (3R,5S,6E)-7-[4-(4-Fluorophenyl)-5-(hydroxymethyl)-6-[(1S)-2-hydroxy-1-methylethyl]-2-(1-methylethyl)-3-pyridinyl]-3,5-dihydroxy-6-heptenoic Acid Sodium Salt; M-24 Metabolite; Desmethyl Hydroxy Cerivastatin Sodium Salt

登记号

• CAS号: 201793-00-2
• PubChem SID: 162260394
• PubChem CID: 71315654

理论计算性质

• Acid pKa: 4.2846055
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.9351045
• LogD (pH = 7.4): 0.19992265
• Log P: 3.1740706
• 摩尔折射率: 137.7135 cm^3
• 极化性: 49.25451 Å^3
• 极化表面积: 121.05 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White to Off-White Solid
• 熔点: 116-118°C

安全信息

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

详细说明

Toronto Research Chemicals - D291725

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

参考文献

• Boberg, M., et al.: Drug Metab. Dispos., 25, 3, 321 (1996)