Cas no 77059-13-3 (Cholan-24-oic acid,7-hydroxy-3-oxo-, (5a,7b)- (9CI))
77059-13-3 structure
Product Name:Cholan-24-oic acid,7-hydroxy-3-oxo-, (5a,7b)- (9CI)
CAS No:77059-13-3
MF:C24H38O4
MW:390.556128025055
CID:548761
PubChem ID:12771430
Update Time:2025-04-19
Cholan-24-oic acid,7-hydroxy-3-oxo-, (5a,7b)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Cholan-24-oic acid,7-hydroxy-3-oxo-, (5a,7b)- (9CI)
- (5a,7b)-7-hydroxy-3-oxo-Cholan-24-oic acid
- 7-Hydroxy-3-oxocholanoic acid
- UNII-N6B5U76KAA
- 7beta-hydroxy-3-oxo-5alpha-cholan-24-oic acid
- (5alpha,7beta)-7-Hydroxy-3-oxocholan-24-oic acid
- N6B5U76KAA
- DTXSID501271750
- (5alpha,7beta)-7-hydroxy-3-oxo-cholanoic acid
- Cholan-24-oic acid, 7-hydroxy-3-oxo-, (5alpha,7beta)-
- (5alpha,7beta)-7-hydroxy-3-oxo-cholan-24-oic acid
- (4R)-4-[(5S,7S,8R,9S,10S,13R,14S,17R)-7-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
- 77059-13-3
- 7-hydroxy-3-oxo-(5alpha,7beta)-cholan-24-Oic acid
- CHOLAN-24-OIC ACID, 7-HYDROXY-3-OXO-, (5.ALPHA.,7.BETA.)-
- CHEBI:145760
- (5.ALPHA.,7.BETA.)-7-HYDROXY-3-OXOCHOLAN-24-OIC ACID
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- Inchi： 1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17-,18+,19+,20+,22+,23+,24-/m1/s1
- InChI Key： KNVADAPHVNKTEP-VKBRWASDSA-N
- SMILES： O[C@H]1C[C@H]2CC(CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]21)=O
Computed Properties
- Exact Mass: 390.27714
- Monoisotopic Mass: 390.27700969g/mol
- 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
- PSA: 74.6
Cholan-24-oic acid,7-hydroxy-3-oxo-, (5a,7b)- (9CI) Related Literature
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Xinhuan Wang,Shuangfei Cai,Cui Qi Analyst, 2017,142, 2500-2506
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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