(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-{2-[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate

• ChemBase编号: 165702
• 分子式: C25H36O4
• 平均质量: 400.55094
• 单一同位素质量: 400.26135963
• SMILES: [C@@H]1(C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]1CC=CC(=O)O1)C)OC(=O)C(CC)(C)C
• Canonical SMILES: CCC(C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1CC=CC(=O)O1)[C@H](C=C2)C)(C)C
• InChI: InChI=1S/C25H36O4/c1-6-25(4,5)24(27)29-21-15-16(2)14-18-11-10-17(3)20(23(18)21)13-12-19-8-7-9-22(26)28-19/h7,9-11,14,16-17,19-21,23H,6,8,12-13,15H2,1-5H3/t16-,17-,19-,20-,21-,23-/m0/s1
• InChIKey: BIYWBTKPNWCYHM-RLSQPJRHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R,7S,8S,8aR)-3,7-dimethyl-8-{2-[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
• IUPAC传统名: (1S,3R,7S,8S,8aR)-3,7-dimethyl-8-{2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl}-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
• 别名: 2,2-Dimethylbutanoic Acid (1S,3R,7S,8S,8aR)-8-[2-[(2R)-3,6-Dihydro-6-oxo-2H-pyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-1-naphthalenyl Ester; Dehydro Simvastatin

登记号

• CAS号: 210980-68-0
• PubChem SID: 162259835
• PubChem CID: 58855087

理论计算性质

• Acid pKa: 17.274105
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.9929633
• LogD (pH = 7.4): 5.9929633
• Log P: 5.9929633
• 摩尔折射率: 117.3048 cm^3
• 极化性: 45.392086 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Off-White Low Melting Solid

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D230545

Simvastatin (S485000) impurity.

参考文献

• Carlucci, G., et al.: J. Pharm. Biomed. Anal., 10, 693 (1992)
• Nagarajan, R., et al.: Langmuir, 16, 6400 (1992)
• Wang, L., et al.: J. Pharm. Biomed. Anal., 21, 1243 (1992)