(1S,3R,7S,8S,8aR)-3-[(tert-butyldimethylsilyl)oxy]-8-{2-[(2R,4R)-4-[(tert-butyldimethylsilyl)oxy]-6-({3-[(tert-butyldimethylsilyl)oxy]-2-methylbutanoyl}oxy)oxan-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S,3S)-3-[(tert-butyldimethylsilyl)oxy]-2-methylbutanoate

• ChemBase编号: 173820
• 分子式: C52H100O9Si4
• 平均质量: 981.687
• 单一同位素质量: 980.64444091
• 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(O1)OC(=O)C(C(C)O[Si](C(C)(C)C)(C)C)C)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C)OC(=O)[C@H]([C@H](C)O[Si](C(C)(C)C)(C)C)C
• Canonical SMILES: O=C(C(C(O[Si](C(C)(C)C)(C)C)C)C)OC1O[C@H](CC[C@H]2[C@@H](C)C=CC3=C[C@@H](C[C@@H]([C@H]23)OC(=O)[C@H]([C@@H](O[Si](C(C)(C)C)(C)C)C)C)O[Si](C(C)(C)C)(C)C)C[C@H](C1)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C52H100O9Si4/c1-34-26-27-39-30-41(60-64(22,23)51(12,13)14)32-44(56-47(53)35(2)37(4)58-62(18,19)49(6,7)8)46(39)43(34)29-28-40-31-42(61-65(24,25)52(15,16)17)33-45(55-40)57-48(54)36(3)38(5)59-63(20,21)50(9,10)11/h26-27,30,34-38,40-46H,28-29,31-33H2,1-25H3/t34-,35-,36?,37-,38?,40+,41-,42+,43-,44-,45?,46-/m0/s1
• InChIKey: ALHDGNSPBBXBJX-UKZPTRSHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R,7S,8S,8aR)-3-[(tert-butyldimethylsilyl)oxy]-8-{2-[(2R,4R)-4-[(tert-butyldimethylsilyl)oxy]-6-({3-[(tert-butyldimethylsilyl)oxy]-2-methylbutanoyl}oxy)oxan-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S,3S)-3-[(tert-butyldimethylsilyl)oxy]-2-methylbutanoate
• IUPAC传统名: (1S,3R,7S,8S,8aR)-3-[(tert-butyldimethylsilyl)oxy]-8-{2-[(2R,4R)-4-[(tert-butyldimethylsilyl)oxy]-6-({3-[(tert-butyldimethylsilyl)oxy]-2-methylbutanoyl}oxy)oxan-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S,3S)-3-[(tert-butyldimethylsilyl)oxy]-2-methylbutanoate
• 别名: 6-(2-Methyl-3-hydroxy-oxobutyl) 3''-Hydroxy Pravastatin Lactone Tetra(tert-Butyldimethylsilyl) Ether

登记号

• PubChem SID: 164229730
• PubChem CID: 71750393

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 12.6842
• LogD (pH = 7.4): 12.6842
• Log P: 12.6842
• 摩尔折射率: 256.6091 cm^3
• 极化性: 110.553535 Å^3
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 23
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Pale Yellow Oil

详细说明

Toronto Research Chemicals - M312925

A protected metabolite of Pravastatin (P702000).

参考文献

• Serizawa, N., et al.: J. Antibiot., 36, 604 (1983)
• White, H.D, et al.: N. Engl. J. Med., 343, 317 (2000)