Chol-4-en-24-oic acid,7,12-二羟基-3-氧代-(7a,12a)- | 13587-11-6
中文名称:
Chol-4-en-24-oic acid,7,12-二羟基-3-氧代-(7a,12a)-
英文名称:
Chol-4-en-24-oic acid,7,12-dihydroxy-3-oxo-, (7a,12a)-
CAS No.:
13587-11-6
分子式:
C2 4 H3 6 O5
分子量:
404.53964
名称和标识符
InChIKey
ZZUMXQCSMJCDDC-DFQOQHGMSA-N
Inchi
InChI=1S/C24H36O5/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/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
SMILES
O[C@@H]1CC2[C@](C)(CCC(=O)C=2)[C@@H]2[C@@H]1[C@H]1[C@](C)([C@@H](O)C2)[C@@H]([C@H](C)CCC(O)=O)CC1
别名信息
- 英文别名 -
Chol-4-en-24-oic acid,7,12-dihydroxy-3-oxo-, (7a,12a)-
3-oxo-7α,12α-dihydroxy-4-cholen-24-oic acid
7a,12a-Dihydroxy-3-oxo-4-cholenoic acid
(7alpha,12alpha)-7,12-dihydroxy-3-oxochol-4-en-24-oic acid
7α,12α-Dihydroxy-3-oxochol-4-en-24-oic acid
3-Oxo-7α,12α-dihydroxychola-4-ene-24-oic acid
7a,12a-dihydroxy-3-oxo-chol-4-en-24-oate
SCHEMBL4430334
(4R)-4-[(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
7alpha,12alpha-dihydroxy-3-oxochol-4-enoic acid
DTXSID201262677
7alpha,12alpha-Dihydroxy-3-oxo-4-cholen-24-oic acid
7alpha,12alpha-dihydroxy-3-oxo-4-cholenoic acid
7alpha,12alpha-Dihydroxy-3-oxochol-4-en-24-oic Acid
LMST04010241
13587-11-6
7a,12a-dihydroxy-3-oxo-chol-4-en-24-oic acid
7a,12a-Dihydroxy-3-oxo-4-cholenoate
Q27121580
7alpha,12alpha-Dihydroxy-3-oxochol-4-enoate
CHEBI:49269
物化性质
实验特性
计算特性
精确分子量
404.25638
氢键供体数量
3
氢键受体数量
5
可旋转化学键数量
4
同位素质量
404.25627424g/mol
重原子数量
29
复杂度
729
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)
2.9
拓扑分子极性表面积
94.8Ų
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