胆-24-酸,3,7,22-三羟基-(3a,5b,7a,22S)-(9CI) | 14959-83-2
胆-24-酸,3,7,22-三羟基-(3a,5b,7a,22S)-(9CI)
Cholan-24-oic acid,3,7,22-trihydroxy-, (3a,5b,7a,22S)- (9CI)
14959-83-2
C24H40O5
408.5714
名称和标识符
InChIKey |
IPSHXEXQGICLQN-UHFFFAOYSA-N |
Inchi |
InChI=1S/C24H40O5/c1-13(19(26)12-21(28)29)16-4-5-17-22-18(7-9-24(16,17)3)23(2)8-6-15(25)10-14(23)11-20(22)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29) |
SMILES |
OC(CC(C(C1CCC2C3C(O)CC4CC(CCC4(C)C3CCC12C)O)C)O)=O |
别名信息
- 英文别名 -
- Cholan-24-oic acid,3,7,22-trihydroxy-, (3a,5b,7a,22S)- (9CI)
- hemulcholic acid
- (3alpha,5beta,7alpha)-3,7,22-trihydroxycholan-24-oic acid
- 3alpha,7alpha,22-Trihydroxy-5beta-cholan-24-oic acid
- Cholan-24-oic acid, 3,7,22-trihydroxy-, (3alpha,5beta,7alpha,22S)-
- Haemulcholic acid
- Haemulcholate
- 14959-83-2
- 3,7,22-trihydroxycholan-24-oic acid
- Hemulcholic acid
- (4S)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxypentanoic acid
- DTXSID00933682
物化性质
计算特性
精确分子量 |
408.28757437g/mol |
氢键供体数量 |
4 |
氢键受体数量 |
5 |
可旋转化学键数量 |
4 |
同位素质量 |
408.28757437g/mol |
重原子数量 |
29 |
复杂度 |
637 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
10 |
不确定原子立构中心数量 |
1 |
确定化学键立构中心数量 |
0 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
3.9 |
拓扑分子极性表面积 |
98Ų |