Cas no 136892-43-8 (Cholan-24-oic acid,12-hydroxy-3-oxo-, (5b,12b)- (9CI))
136892-43-8 structure
Product Name:Cholan-24-oic acid,12-hydroxy-3-oxo-, (5b,12b)- (9CI)
CAS No:136892-43-8
MF:C24H38O4
MW:390.556128025055
CID:162112
PubChem ID:154474
Update Time:2025-04-19
Cholan-24-oic acid,12-hydroxy-3-oxo-, (5b,12b)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Cholan-24-oic acid,12-hydroxy-3-oxo-, (5b,12b)- (9CI)
- 12beta-Hydroxy-3-oxo-5beta-cholanoic acid
- (5beta,12beta)-12-hydroxy-3-oxocholan-24-oic acid
- CCRIS 3995
- Cholan-24-oic acid, 12-hydroxy-3-oxo-, (5beta,12beta)-
- (4R)-4-[(1R,3aS,3bR,5aR,9aS,9bS,11R,11aR)-11-hydroxy-9a,11a-dimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
- 12-hydroxy-3-oxocholan-24-oic acid
- CHEBI:166700
- (4R)-4-[(5R,8R,9S,10S,12R,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
- 136892-43-8
- DTXSID90929574
- 3N58R986L2
- 3-keto-12beta-Hydroxy-5beta-cholan-24-oic acid
- LMST04010157
- 12beta-Hydroxy-3-oxo-5beta-cholan-24-oic Acid
-
- Inchi： 1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,21-,23+,24-/m1/s1
- InChI Key： WMUMZOAFCDOTRW-RXTDITKTSA-N
- SMILES： O[C@@H]1C[C@@H]2[C@@]3(C)CCC(C[C@H]3CC[C@H]2[C@@H]2CC[C@H]([C@H](C)CCC(=O)O)[C@]21C)=O
Computed Properties
- Exact Mass: 390.277
- Monoisotopic Mass: 390.277
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 28
- Rotatable Bond Count: 4
- Complexity: 645
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 9
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4.5
- Topological Polar Surface Area: 74.6?2
Experimental Properties
- Density: 1.124
- Boiling Point: 545.9°Cat760mmHg
- Flash Point: 298°C
- Refractive Index: 1.535
Cholan-24-oic acid,12-hydroxy-3-oxo-, (5b,12b)- (9CI) Related Literature
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Jie Shen,Pei Li,Shuangshuang Liu,Qing Liu,Yue Li,Zheng Zhang,Chengmin Yang,Mengying Hu,Yuhua Sun,Chunnian He,Peigen Xiao Food Funct. 2020 11 9634
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