sodium (3S,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylpentanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

• ChemBase编号: 169938
• 分子式: C24H37NaO7
• 平均质量: 460.53615
• 单一同位素质量: 460.24369781
• SMILES: [C@@H]1(C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@@H](CC(=O)[O-])O)O)O)OC(=O)[C@H](CCC)C.[Na+]
• Canonical SMILES: CCC[C@@H](C(=O)O[C@H]1C[C@H](O)C=C2[C@H]1[C@@H](CC[C@H](C[C@@H](CC(=O)[O-])O)O)[C@H](C=C2)C)C.[Na+]
• InChI: InChI=1S/C24H38O7.Na/c1-4-5-15(3)24(30)31-21-12-18(26)10-16-7-6-14(2)20(23(16)21)9-8-17(25)11-19(27)13-22(28)29;/h6-7,10,14-15,17-21,23,25-27H,4-5,8-9,11-13H2,1-3H3,(H,28,29);/q;+1/p-1/t14-,15-,17+,18+,19-,20-,21-,23-;/m0./s1
• InChIKey: MQJUBTPBWHIMPQ-SUOCKJRNSA-M

名称和登记号

名称

• IUPAC标准名: sodium (3S,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylpentanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
• IUPAC传统名: sodium (3S,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylpentanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
• 别名: (βR,δR,1S,2S,6S,8S,8aR)-1,2,6,7,8,8a-Hexahydro-β,δ,6-trihydroxy-2-methyl-8-[[(2S)-2-methyl-1-oxopentyl]oxy]-1-naphthaleneheptanoic Acid Sodium Salt; (βR,γR,1S,2S,6S,8S,8aR)-1,2,6,7,8,8a-Hexahydro-β,δ,6-trihydroxy-2-methyl-8-[[(2S)-2-methyl-1-oxopentyl]oxy]-1-naphthaleneheptanoic Acid Monosodium Salt; Homopravastatin Sodium Salt

登记号

• CAS号: 159225-12-4
• PubChem SID: 162264070
• PubChem CID: 71317229

理论计算性质

• 摩尔折射率: 129.036 cm^3
• 极化性: 46.05937 Å^3
• 极化表面积: 127.12 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true
• Acid pKa: 4.212299
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.7846076
• LogD (pH = 7.4): -0.93339026
• Log P: 2.0916603

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Pale Yellow Solid
• 熔点: 163-165°C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - H603000

Homopravastatin is an impurity of Pravastatin (P702000).

参考文献

• O'Connor, P., et al.: Br. Med. J., 300, 667 (1990)
• Vickers, S., et al.: Drug. Metab. Dispos., 18, 138 (1990)
• Ellison, D., et al.: Anal. Profiles Drug Subst. Excipients, 22, 359 (1990)
• Reddy, K., et al.: J. Pharm. Biomed. Anal., 32, 461(1990)