胆甾烷-26-酸,3,7,12,22-四羟基-(3a,5b,7a,12a,22R)-(9CI) | 121569-59-3
胆甾烷-26-酸,3,7,12,22-四羟基-(3a,5b,7a,12a,22R)-(9CI)
Cholestan-26-oic acid,3,7,12,22-tetrahydroxy-, (3a,5b,7a,12a,22R)- (9CI)
121569-59-3
C27H46O6
466.65054
名称和标识符
InChIKey |
MDFNVHMQCZHMCN-UHFFFAOYSA-N |
Inchi |
InChI=1S/C27H46O6/c1-14(25(32)33)5-8-21(29)15(2)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33) |
SMILES |
OC(C(CCC(C(C1CCC2C3C(O)CC4CC(CCC4(C)C3CC(O)C12C)O)C)O)C)=O |
别名信息
- 英文别名 -
- Cholestan-26-oic acid,3,7,12,22-tetrahydroxy-, (3a,5b,7a,12a,22R)- (9CI)
- 3,7,12,22-tetrahydroxycholestanoic acid
- (3alpha,5beta,7alpha,12alpha,22R)-3,7,12,22-tetrahydroxycholestan-26-oic acid
- 3,7,12,22-THCA
- 3alpha,7alpha,12alpha,22-Tetrahydroxy-5beta-cholestanoic acid
- Cholestan-26-oic acid, 3,7,12,22-tetrahydroxy-, (3alpha,5beta,7alpha,12alpha,22R)-
- DTXSID00923866
- 3,7,12,22-Tetrahydroxycholestanoic acid
- 3,7,12,22-tetrahydroxycholestan-26-oic acid
- (5R,6S)-5-hydroxy-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
- 121569-59-3
物化性质
计算特性
精确分子量 |
466.32943918g/mol |
氢键供体数量 |
5 |
氢键受体数量 |
6 |
可旋转化学键数量 |
6 |
同位素质量 |
466.32943918g/mol |
重原子数量 |
33 |
复杂度 |
727 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
12 |
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 |
118Ų |