AG00C2J9

2304-89-4 | (5β,7α,12α)-7,12-Dihydroxy-3-oxocholan-24-oic acid

AG00C2J9

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CAS Number	2304-89-4
Catalog Number	AG00C2J9(AGN-PC-0O82KR)
Chemical Name	(5β,7α,12α)-7,12-Dihydroxy-3-oxocholan-24-oic acid
IUPAC Name	(4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-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
InChI	InChI=1S/C24H38O5/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/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChI Key	OEKUSRBIIZNLHZ-DJDNIQJZSA-N
MDL Number	MFCD00271377
Molecular Formula	C24H38O5
Molecular Weight	406.5555
SMILES	C[C@@H]([C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])CC(CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)=O)CCC(O)=O
Synonyms	3-oxocholic acid, 7,12-dihydroxy-3-oxocholanic acid, 7alpha,12alpha-dihydroxy-3-oxo-cholanoic acid, 3-Oxocholic acid, 7,12-Dihydroxy-3-oxocholanic acid, 3-Oxo-7a,12a-dihydroxy-5b-cholanic acid, 7alpha,12alpha-Dihydroxy-3-oxo-cholanoic acid, 2304-89-4, 3-Oxocholate, 7alpha,12alpha-Dihydroxy-3-oxo-5beta-cholan-24-oic Acid, 3-Ketocholic acid, 3-dehydrocholic acid, AC1NR3F6, 7,12-Dihydroxy-3-oxocholanate, SCHEMBL11226896, CHEBI:88108, (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-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, LMST04010443, ZINC13543173, AKOS016011774, AJ-64129, 7alpha,12alpha-Dihydroxy-3-oxo-cholanoate, AX8247773, 7a,12a-dihydroxy-3-oxo-5b-cholan-24-oate, ST24042403, 7a,12a-dihydroxy-3-oxo-5b-cholan-24-oic acid, 3-oxo-7alpha,12alpha-dihydroxy-5alpha-cholan-24-oic Acid, (5beta,7alpha,12alpha)-7,12-dihydroxy-3-oxo-Cholan-24-oate, (5beta,7alpha,12alpha)-7,12-dihydroxy-3-oxo-Cholan-24-oic acid, (5beta,7alpha,12alpha)-7,12-dihydroxy-3-oxocholan-24-oic acid, Cholan-24-oic acid, 7,12-dihydroxy-3-oxo-, (5beta,7alpha,12alpha)-, C24H38O5, C24-H38-O5, CID5283956,

Complexity	676
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Exact Mass	406.272g/mol
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	406.563g/mol
Monoisotopic Mass	406.272g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	94.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number