methyl 4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl}pentanoate

• ChemBase编号: 173453
• 分子式: C25H42O5
• 平均质量: 422.59798
• 单一同位素质量: 422.30322444
• SMILES: C12(C(C3C(C4(C(CC3O)CC(CC4)O)C)CC1O)CCC2C(CCC(=O)OC)C)C
• Canonical SMILES: COC(=O)CCC(C1CCC2C1(C)C(O)CC1C2C(O)CC2C1(C)CCC(C2)O)C
• InChI: InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3
• InChIKey: DLYVTEULDNMQAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl}pentanoate
• IUPAC传统名: methyl 4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl}pentanoate
• 别名: (3α,5β,7α,12α)-3,7,12-Trihydroxycholan-24-oic Acid Methyl Ester; Cholic Αcid Μethyl Εster; Methyl 3α,7α,12α-Trihydroxy-5β-cholan-24-oate; Methyl 3α,7α,12α-Trihydroxy-5β-cholanoate; NSC 126794; Methyl CholateSee C432610

登记号

• CAS号: 1448-36-8
• PubChem SID: 164229363
• PubChem CID: 277782

理论计算性质

• Acid pKa: 18.296339
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.628388
• LogD (pH = 7.4): 2.6283884
• Log P: 2.6283884
• 摩尔折射率: 115.5584 cm^3
• 极化性: 46.491676 Å^3
• 极化表面积: 86.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: White to Off-White Solid
• 熔点: 152-154°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M294475

A bile acid derivative as anti-inflammatory and antitumor agent.

参考文献

• Yasukawa, K., et al.: Chem. Pharm. Bull, 19, 573 (1996)
• Yasukawa, K., et al.: J. Pharm. Pharmacol., 52, 119 (1996)
• Iida, T., et al.: Lipids, 38, 281 (1996)