sodium (2E,5S)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxyhept-2-enoate

• ChemBase编号: 165703
• 分子式: C25H37NaO5
• 平均质量: 440.54805
• 单一同位素质量: 440.25386857
• SMILES: C1[C@H](C=C2[C@H]([C@H]1OC(=O)C(CC)(C)C)[C@H]([C@H](C=C2)C)CC[C@@H](C/C=C/C(=O)[O-])O)C.[Na+]
• Canonical SMILES: CCC(C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H](C/C=C/C(=O)[O-])O)[C@H](C=C2)C)(C)C.[Na+]
• InChI: InChI=1S/C25H38O5.Na/c1-6-25(4,5)24(29)30-21-15-16(2)14-18-11-10-17(3)20(23(18)21)13-12-19(26)8-7-9-22(27)28;/h7,9-11,14,16-17,19-21,23,26H,6,8,12-13,15H2,1-5H3,(H,27,28);/q;+1/p-1/b9-7+;/t16-,17-,19+,20-,21-,23-;/m0./s1
• InChIKey: CBQDOHYZGFYLBS-GLWBTXGSSA-M

名称和登记号

名称

• IUPAC标准名: sodium (2E,5S)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxyhept-2-enoate
• IUPAC传统名: sodium (2E,5S)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxyhept-2-enoate
• 别名: (2E,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-2,6-dimethyl-1-naphthalenyl]-5-hydroxy-2-heptenoic Acid Sodium Salt; 2,3-Dehydro Simvastatin Acid Sodium Salt

登记号

• CAS号: 393825-04-2
• PubChem SID: 162259836
• PubChem CID: 71315349

理论计算性质

• Acid pKa: 4.475784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.03305
• LogD (pH = 7.4): 2.2666984
• Log P: 5.0951586
• 摩尔折射率: 131.6341 cm^3
• 极化性: 46.377007 Å^3
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: Light Beige Solid
• 熔点: 90-95°C

安全信息

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

详细说明

Toronto Research Chemicals - D230550

An impurity arising in the synthesis of Simvastatin.