(4R)-4-[(2S,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid

• ChemBase编号: 165887
• 分子式: C24H40O4
• 平均质量: 392.572
• 单一同位素质量: 392.29265976
• SMILES: C1[C@H](C[C@@H]2[C@](C1)(C1C(CC2)[C@H]2[C@]([C@H](C1)O)([C@H](CC2)[C@@H](CCC(=O)O)C)C)C)O
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CCC1C2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
• InChI: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17?,18-,19+,20?,21+,23+,24-/m1/s1
• InChIKey: KXGVEGMKQFWNSR-LGAAFCDLSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(2S,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid
• IUPAC传统名: (4R)-4-[(2S,5R,7R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid
• 别名: 3α,12α-Dihydroxy-5β-cholanic Acid; 3α,12α-Dihydroxy-5β-cholanoic Acid; 3α,12α-Dihydroxycholanic Acid; 5β-Cholanic Acid-3α,12α-diol; 5β-Deoxycholic Acid; 7-Deoxycholic Acid; Cholerebic; Deoxy-cholic Αcid; Cholorebic; Degalol; Deoxycholatic Acid; Desoxycholic Acid; Droxolan; NSC 8797; Pyrochol; Septocholl; Deoxycholic Acid

登记号

• CAS号: 83-44-3
• PubChem SID: 162260020
• PubChem CID: 71315440

理论计算性质

• Acid pKa: 4.6516566
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.886228
• LogD (pH = 7.4): 1.1086608
• Log P: 3.7912593
• 摩尔折射率: 109.1968 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: 174-176°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D232645

A Cholic Acid (C432600) derivative used as a component in cell lysis buffers.

参考文献

• Tuangtong, R. et al.: Dermatol. Surg., 36, 899 (2010)
• Araki, Y. et al.: Scand. J. Gast., 36, 533 (2010)