(3R)-3-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]butanoic acid

• ChemBase编号: 175588
• 分子式: C23H38O5
• 平均质量: 394.54482
• 单一同位素质量: 394.27192432
• SMILES: C1[C@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H]([C@@H](C2)O)[C@H]2[C@]([C@H](C1)O)([C@H](CC2)[C@@H](CC(=O)O)C)C)C)O
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CC(=O)O)C)C)O)C
• InChI: InChI=1S/C23H38O5/c1-12(8-20(27)28)15-4-5-16-21-17(11-19(26)23(15,16)3)22(2)7-6-14(24)9-13(22)10-18(21)25/h12-19,21,24-26H,4-11H2,1-3H3,(H,27,28)/t12-,13+,14-,15-,16+,17+,18-,19+,21+,22+,23-/m1/s1
• InChIKey: SHUYNJFEXPRUGR-RTCCEZQESA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]butanoic acid
• IUPAC传统名: (3R)-3-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]butanoic acid
• 别名: (3α,5β,7α,12α)-3,7,12-Trihydroxy-24-norcholan-23-oic Acid; 3α,7α,12α-Trihydroxy- 23-nor-5β-cholanic Acid; 23-Norcholic Acid; 24-Norcholic Acid; 3α,7α,12α-Trihydroxy-24-nor-5β-cholan-23-oic Acid; Norcholic Acid; Nor Cholic Acid

登记号

• CAS号: 60696-62-0
• PubChem SID: 164231498
• PubChem CID: 158738

理论计算性质

• Acid pKa: 4.418963
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.92380077
• LogD (pH = 7.4): -0.83539563
• Log P: 2.0379257
• 摩尔折射率: 106.1883 cm^3
• 极化性: 42.56717 Å^3
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Light Tan to Pale Yellow Solid
• 熔点: 181-184°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - N661440

A novel bile acid, an analogue of Cholic acid (C432600).

参考文献

• Yamaga, N., et al.: J. Biochem., 116, 1123 (1994)