3-Alpha-羟基-5-beta-24-胆烷酸甲酯 | 1249-75-8
3-Alpha-羟基-5-beta-24-胆烷酸甲酯
Methyl Lithocholate
1249-75-8
C25H42O3
390.59918
名称和标识符
InChIKey |
YXZVCZUDUJEPPK-UHFFFAOYSA-N |
Inchi |
InChI=1S/C25H42O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,5-15H2,1-4H3 |
SMILES |
OC1CC2C(C)(C3CCC4(C)C(C(C)CCC(OC)=O)CCC4C3CC2)CC1 |
别名信息
- 中文别名 -
- 3-Alpha-羟基-5-beta-24-胆烷酸甲酯
- 脱氧胆酸杂质9
- 英文别名 -
- (R)-Methyl 4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
- 3-ALPHA-HYDROXY-5-BETA-CHOLAN-24-OIC ACID METHYL ESTER
- 3-α-HYDROXY-5-β-CHOLAN-24-OIC ACID METHYL ESTER
- Cholan-24-oic acid,3-hydroxy-, methyl ester, (3a,5b)-
- LITHOCHOLIC ACID METHYLESTER(RG)
- Methyl Lithocholate
- LITHOCHOLIC ACID METHYL ESTER
- 5β-Cholanic acid-3α-ol methyl ester
- Q63396421
- Methyl 3-hydroxycholan-24-oate #
- 1249-75-8
- NSC-8116
- Methyl lithocholate
- Cholan-24-oic acid, methyl ester, (3.alpha.,5.beta.)-
- 5beta-Cholan-24-oic acid, 3alpha-hydroxy-, methyl ester
- CHEMBL260735
- lithocholic acid methyl ester
- NSC63558
- Methyl isolithocholate
- SCHEMBL337581
- NSC 63558
- NSC8116
- NSC-63558
- methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
- NCI60_011892
- Cholan-24-oic acid, 3-hydroxy-, methyl ester, (3alpha,5beta)-
- Methyl 3.alpha.-hydroxy-5.beta.-cholanoate
- NSC 8116
- Methyl 3.alpha.-hydroxy-5.beta.-cholan-24-oate
- BDBM50375564
- 5beta-Cholanic acid-3alpha-ol methyl ester
- DTXSID501315512
- NS00044872
- EINECS 215-002-9
物化性质
实验特性
LogP |
5.59550 |
PSA |
46.53000 |
计算特性
精确分子量 |
390.31300 |
氢键供体数量 |
1 |
氢键受体数量 |
3 |
可旋转化学键数量 |
5 |
同位素质量 |
390.31339520g/mol |
重原子数量 |
28 |
复杂度 |
588 |
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) |
6.6 |
拓扑分子极性表面积 |
46.5Ų |