(4R)-4-[(1S,2R,5S,7R,8S,10S,11S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid

• ChemBase编号: 171474
• 分子式: C24H40O4
• 平均质量: 392.572
• 单一同位素质量: 392.29265976
• SMILES: C1C[C@@H](C[C@@H]2[C@]1([C@@H]1[C@@H](C[C@@H]2O)[C@H]2[C@](CC1)([C@H](CC2)[C@@H](CCC(=O)O)C)C)C)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
• InChI: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1
• InChIKey: DGABKXLVXPYZII-MMTMODRTSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(1S,2R,5S,7R,8S,10S,11S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid
• IUPAC传统名: β-hyodeoxycholic acid
• 别名: (3β,5β,6α)-3,6-Dihydroxycholan-24-oic Acid; 3β,6α-dihydroxy-5β-Cholan-24-oic Acid; Isohyodeoxycholic Acid; β-Hyodeoxycholic Acid

登记号

• CAS号: 570-84-3
• PubChem SID: 164227384
• PubChem CID: 5283822

理论计算性质

• Acid pKa: 4.791043
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9274719
• LogD (pH = 7.4): 1.1525321
• Log P: 3.7133055
• 摩尔折射率: 109.2738 cm^3
• 极化性: 43.768806 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 117-121°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H998105

A potential bile acid metabolite.

参考文献

• Abadie, C., et al.: Biochem. J., 299, 725 (1994)
• Taniguchi, T., et al.: J. Biol. Chem., 269, 10071 (1994)
• Davis, R., et al.: J. Lipid Res., 43, 533 (1994)