4-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-4-oxobutanoic acid

• ChemBase编号: 102370
• 分子式: C31H50O4
• 平均质量: 486.7263
• 单一同位素质量: 486.37091008
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)CCC(=O)O
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)CCC(=O)O)C)C
• InChI: InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)
• InChIKey: WLNARFZDISHUGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-4-oxobutanoic acid
• IUPAC传统名: 4-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-4-oxobutanoic acid
• 别名: Cholesteryl Hemisuccinate; 3β-Hydroxy-5-cholestene 3-hemisuccinate; 5-Cholesten-3β-ol 3-hemisuccinate; CHOLESTERYL HYDROGEN SUCCINATE

登记号

• CAS号: 1510-20-9
• EC号: 216-147-0
• PubChem SID: 162088092
• PubChem CID: 500055

理论计算性质

• Acid pKa: 4.0662127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.9328523
• LogD (pH = 7.4): 4.2590075
• Log P: 7.378877
• 摩尔折射率: 140.6613 cm^3
• 极化性: 55.942287 Å^3
• 极化表面积: 63.6 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

• 熔点: 178-181°C

安全信息

• 保存条件: Room Temperature (15-30°C)

详细说明

MP Biomedicals - 02101379

Crystalline
Free Acid