sodium (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(3-hydroxy-2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

• ChemBase编号: 171303
• 分子式: C25H39NaO7
• 平均质量: 474.56273
• 单一同位素质量: 474.25934787
• SMILES: [C@@H]1(C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H](O)C[C@H](CC(=O)[O-])O)C)OC(=O)C(C(O)C)(C)C.[Na+]
• Canonical SMILES: O[C@@H](C[C@H](CC(=O)[O-])O)CC[C@H]1[C@@H](C)C=CC2=C[C@@H](C[C@@H]([C@H]12)OC(=O)C(C(O)C)(C)C)C.[Na+]
• InChI: InChI=1S/C25H40O7.Na/c1-14-10-17-7-6-15(2)20(9-8-18(27)12-19(28)13-22(29)30)23(17)21(11-14)32-24(31)25(4,5)16(3)26;/h6-7,10,14-16,18-21,23,26-28H,8-9,11-13H2,1-5H3,(H,29,30);/q;+1/p-1/t14-,15-,16?,18+,19+,20-,21-,23-;/m0./s1
• InChIKey: ZPJKYDOIVNLPOY-OUGLAQDPSA-M

名称和登记号

名称

• IUPAC标准名: sodium (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(3-hydroxy-2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
• IUPAC传统名: sodium (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(3-hydroxy-2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
• 别名: 3''-Hydroxy Simvastatin Acid Sodium Salt

登记号

• PubChem SID: 164227213
• PubChem CID: 71749341

理论计算性质

• Acid pKa: 4.212299
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1779126
• LogD (pH = 7.4): -0.54008526
• Log P: 2.4849653
• 摩尔折射率: 133.6052 cm^3
• 极化性: 47.89424 Å^3
• 极化表面积: 127.12 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: Methanol
• 外观: White Solid
• 熔点: 113-119°C

安全信息

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

详细说明

Toronto Research Chemicals - H953515

A metabolite of Simvastatin.