Cas no 4560-58-1 ((3beta,5beta)-3-hydroxy-12-oxocholan-24-oic acid)
4560-58-1 structure
Product Name:(3beta,5beta)-3-hydroxy-12-oxocholan-24-oic acid
CAS No:4560-58-1
MF:C24H38O4
MW:390.556128025055
CID:929973
PubChem ID:5283928
Update Time:2025-04-19
(3beta,5beta)-3-hydroxy-12-oxocholan-24-oic acid Chemical and Physical Properties
Names and Identifiers
-
- (3beta,5beta)-3-hydroxy-12-oxocholan-24-oic acid
- Cholan-24-oic acid, 3-hydroxy-12-oxo-, (3.beta.,5.beta.)-
- (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
- 3-BETA-HYDROXY-12-OXO-5-BETA-CHOLANOICACID
- 3beta-Hydroxy-12-oxo-5beta-cholanoic acid
- 3beta-Hydroxy-12-oxo-5beta-cholan-24-oic Acid
- '(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid'
- 4560-58-1
- CHEBI:173177
- CCRIS 3993
- SCHEMBL23781708
- DTXSID801032224
- LMST04010156
- NSC 139136
-
- 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/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,23+,24-/m1/s1
- InChI Key： CVNYHSDFZXHMMJ-KIHIVPLQSA-N
- SMILES： O=C1C[C@@H]2[C@@]3(C)CC[C@@H](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: 390.27714
- 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: 4.6
- Topological Polar Surface Area: 74.6?2
Experimental Properties
- PSA: 74.6
(3beta,5beta)-3-hydroxy-12-oxocholan-24-oic acid Related Literature
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
-
Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
-
Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
Related Categories
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxy bile acids, alcohols and derivatives
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Hydroxy bile acids, alcohols and derivatives
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