(1S,3S,4S,4aS,7S,8S,8aS)-8-{2-[(2R,4R)-4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl]ethyl}-4-chloro-4a-hydroxy-3-[(1E)-(hydroxyimino)methyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl 2,2-dimethylbutanoate

• ChemBase编号: 163327
• 分子式: C31H52ClNO7Si
• 平均质量: 614.28558
• 单一同位素质量: 613.32015722
• SMILES: [C@@H]1(C[C@H]([C@@H]([C@]2([C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]1C[C@H](CC(=O)O1)O[Si](C(C)(C)C)(C)C)O)Cl)/C=N/O)OC(=O)C(CC)(C)C
• Canonical SMILES: O/N=C/[C@@H]1C[C@H](OC(=O)C(CC)(C)C)[C@H]2[C@@]([C@H]1Cl)(O)C=C[C@@H]([C@@H]2CC[C@@H]1C[C@H](CC(=O)O1)O[Si](C(C)(C)C)(C)C)C
• InChI: InChI=1S/C31H52ClNO7Si/c1-10-30(6,7)28(35)39-24-15-20(18-33-37)27(32)31(36)14-13-19(2)23(26(24)31)12-11-21-16-22(17-25(34)38-21)40-41(8,9)29(3,4)5/h13-14,18-24,26-27,36-37H,10-12,15-17H2,1-9H3/b33-18+/t19-,20-,21+,22+,23-,24-,26-,27-,31-/m0/s1
• InChIKey: BJOYWJDUOUAWQJ-LHXKCWNGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3S,4S,4aS,7S,8S,8aS)-8-{2-[(2R,4R)-4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl]ethyl}-4-chloro-4a-hydroxy-3-[(1E)-(hydroxyimino)methyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl 2,2-dimethylbutanoate
• IUPAC传统名: (1S,3S,4S,4aS,7S,8S,8aS)-8-{2-[(2R,4R)-4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl]ethyl}-4-chloro-4a-hydroxy-3-[(1E)-(hydroxyimino)methyl]-7-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl 2,2-dimethylbutanoate
• 别名: [1S-[1α,3α,4β,4aα,7β,8β(2S*,4S*)]]-2,2-Dimethylbutanoic Acid 4-Chloro-8-[2-[4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydro-4a-hydroxy-3-[(hydroxyimino)methyl]-7-methyl-1-naphthalenyl Ester; 4-tert-Butyldimethylsilyl-5'-chloro-4a'-hydroxy-6'-(hydroxyimino)methyl Simvastatin

登记号

• CAS号: 123852-22-2
• PubChem SID: 162257462
• PubChem CID: 14535734

理论计算性质

• Acid pKa: 9.718713
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.1557007
• LogD (pH = 7.4): 5.1540174
• Log P: 5.1561
• 摩尔折射率: 156.9569 cm^3
• 极化性: 64.47075 Å^3
• 极化表面积: 114.65 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Light Brown Solid

安全信息

• 保存条件: -20°C Freezer, Under inert atmosphere

详细说明

Toronto Research Chemicals - B691175

Intermediate for the preparation of Simvastatin analogs as HMG-CoA reductase inhibitors.