3-Alpha-羟基-6-氧代-5-alpha-24-胆烷酸 | 10573-17-8
3-Alpha-羟基-6-氧代-5-alpha-24-胆烷酸
(R)-4-((3R,5S,8S,9S,10R,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
10573-17-8
C24H38O4
390.55612
名称和标识符
InChIKey |
JWZBXKZZDYMDCJ-UHFFFAOYSA-N |
Inchi |
InChI=1S/C24H38O4/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/h14-20,25H,4-13H2,1-3H3,(H,27,28) |
SMILES |
OC1CC2C(C)(C3CCC4(C)C(C(C)CCC(O)=O)CCC4C3CC2=O)CC1 |
别名信息
- 中文别名 -
- 3-Alpha-羟基-6-氧代-5-alpha-24-胆烷酸
- 英文别名 -
- (R)-4-((3R,5S,8S,9S,10R,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
- 3.α.-Hydroxy-6-keto-5.α.-cholanic acid
- 3-ALPHA-HYDROXY-6-OXO-5-ALPHA-CHOLAN-24-OIC ACID
- 5-ALPHA-CHOLANIC ACID-3ALPHA-OL-6-ONE
- Cholan-24-oic acid,3-hydroxy-6-oxo-, (3a,5a)- (9CI)
- 5-A-cholanic acid-3-A-ol-6-one
- 6-keto-lithocholic acid
- 6-Ketolithocholic acid
- ALLOCHOLANIC ACID
- EINECS 234-159-4
- 3a-hydroxy-6-keto-5a-cholanoic acid
- NSC18168
- LMST04010148
- CHEBI:166720
- NSC-18168
- NS00052396
- (3alpha,5alpha)-3-Hydroxy-6-oxocholan-24-oic acid
- 3alpha-Hydroxy-6-oxo-5alpha-cholan-24-oic acid
- NSC 18168
- (4R)-4-[(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
- 5alpha-CHOLANIC ACID-3alpha-OL-6-ONE
- DTXSID701269292
- 10573-17-8
- 3.alpha.-Hydroxy-6-keto-5.alpha.-cholanic acid
- SCHEMBL11406748
- Cholan-24-oic acid, (3.alpha.,5.alpha.)-
物化性质
实验特性
LogP |
4.68610 |
PSA |
74.60000 |
折射率 |
1.535 |
沸点 |
545.9°Cat760mmHg |
闪点 |
298°C |
密度 |
1.124 |
计算特性
精确分子量 |
390.27700 |
氢键供体数量 |
2 |
氢键受体数量 |
4 |
可旋转化学键数量 |
4 |
同位素质量 |
390.277 |
重原子数量 |
28 |
复杂度 |
645 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
9 |
不确定原子立构中心数量 |
0 |
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) |
4.6 |
拓扑分子极性表面积 |
74.6A^2 |