(1S,3S,7S,8S,8aR)-3-hydroxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2R)-2-(2H3)methylbutanoate

• ChemBase编号: 176865
• 分子式: C23H34O6
• 平均质量: 406.51246
• 单一同位素质量: 406.23553881
• SMILES: [C@@H]1(C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]1C[C@H](CC(=O)O1)O)O)OC(=O)[C@@H](CC)C
• Canonical SMILES: CC[C@H](C(=O)O[C@H]1C[C@H](O)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C
• InChI: InChI=1S/C23H34O6/c1-4-13(2)23(27)29-20-11-16(24)9-15-6-5-14(3)19(22(15)20)8-7-18-10-17(25)12-21(26)28-18/h5-6,9,13-14,16-20,22,24-25H,4,7-8,10-12H2,1-3H3/t13-,14+,16-,17-,18-,19+,20+,22+/m1/s1
• InChIKey: OQARDMYXSOFTLN-IBVNNLIHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3S,7S,8S,8aR)-3-hydroxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2R)-2-(^2H₃)methylbutanoate
• IUPAC传统名: (1S,3S,7S,8S,8aR)-3-hydroxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2R)-2-(^2H₃)methylbutanoate
• 别名: (2S)-2-(Methyl-d3)butanoic Acid (1S,3S,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-3-hydroxy-7-methyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl Ester; R 414-d3; Pravastatin Lactone-d3

登记号

• PubChem SID: 164232775
• PubChem CID: 71751738

理论计算性质

• Acid pKa: 14.54432
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3115628
• LogD (pH = 7.4): 2.3115628
• Log P: 2.3115628
• 摩尔折射率: 110.1057 cm^3
• 极化性: 43.21732 Å^3
• 极化表面积: 93.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 138-140°C

安全信息

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

详细说明

Toronto Research Chemicals - P701192

A labelled metabolite of Pravastatin.

参考文献

• Boberg, M., et al.: Drug Metab. Dispos., 25, 321 (1997)
• Neuvonen, P., et al.: Clin. Pharmacol. Ther., 63, 332 (1997)
• Boyd, R., et al.: J. Clin. Pharmacol., 40, 91 (1997)