CAS 81-25-4|Cholic Acid|(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid|cholic acid|Cholanic acid|3&alp...

基本信息

化学结构

分子式

C₂₄H₄₀O₅

分子量

408.5714

精确质量

408.28757438

电荷

InChI

InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

InChIKey

BHQCQFFYRZLCQQ-OELDTZBJSA-N

Canonic 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](CCC(=O)O)C)C)O)C

Isomeric Smiles

C1C[C@@H](O)C[C@H]2C[C@@H](O)[C@@H]3[C@@H]([C@@]12C)C[C@H](O)[C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)O)C

计算属性

JChem

Acid pKa

4.4750123

质子受体

质子供体

LogD (pH = 5.5)

1.4196734

LogD (pH = 7.4)

-0.346591

Log P

2.4824944

摩尔折射率

110.7893

极化性

44.403893

极化表面积

97.99

可自由旋转的化学键

里宾斯基五规则

true

ALOGPS 2.1

Log P

2.26

LOG S

-3.74

溶解度

7.38e-02 g/l

数据来源

名称和标识

别名

Cholic AcidCholanic acid3α,7α,12α-Trihydroxy-5 β-cholan-24-ic acid3α,7α,12α-trihydroxy-5β-cholanoic acid(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid3α,7α,12α-Trihydroxy-5β-cholanic acid胆酸胆甾烷酸3α,7α,12α-三羟基-5β-胆烷酸Cholic acid

IUPAC标准名

(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoic acid (4R)-4-[(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]pentanoic acid

IUPAC传统名

cholic acid

名称和标识

数据登录号

CAS号

Beilstein号

EC号

MDL号