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AG00C9IZ

Name: (3b,5b,7a,12a)-3,7,12-trihydroxy-Cholan-24-oic acid
Brand: Angene Chemical
SKU: AG00C9IZ

3338-16-7 | (3b,5b,7a,12a)-3,7,12-trihydroxy-Cholan-24-oic acid

Chemical structure of (3b,5b,7a,12a)-3,7,12-trihydroxy-Cholan-24-oic acid, CAS 3338-16-7

AG00C9IZ

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CAS Number	3338-16-7
Catalog Number	AG00C9IZ(AGN-PC-0O90UX)
Chemical Name	(3b,5b,7a,12a)-3,7,12-trihydroxy-Cholan-24-oic acid
IUPAC Name	(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
InChI	InChI=1S/C24H40O5/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/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChI Key	BHQCQFFYRZLCQQ-UXWVVXDJSA-N
MDL Number	MFCD00272976
Molecular Formula	C24H40O5
Molecular Weight	408.5714
SMILES	O[C@@H]1C[C@H]2C[C@H]([C@H]3[C@@H]4CC[C@H]([C@@H](CCC(=O)O)C)[C@]4([C@H](C[C@@H]3[C@]2(CC1)C)O)C)O
Synonyms	3-Epicholic acid, 3beta-cholic acid, 3beta,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic Acid, isocholic acid, 3b,7a,12a-Trihydroxy-5b-cholanoic acid, 3b-Cholic acid, 3338-16-7, Epicholic acid, 3-Epicholate, 3b-Cholate, 3-epi-cholic acid, AC1NR380, SCHEMBL4669851, CHEBI:88105, 3b,7a,12a-Trihydroxy-5b-cholanate, LMST04010086, ZINC40164245, 3b,7a,12a-Trihydroxy-5b-cholanoate, 3b,7a,12a-Trihydroxy-5b-cholanic acid, 3b,7a,12a-trihydroxy-5b-Cholan-24-oate, 3b,7a,12a-trihydroxy-5b-Cholan-24-oic acid, (3b,5b,7a,12a)-3,7,12-trihydroxy-Cholan-24-oic acid, (3beta,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid, (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid, ursocholic acid, CID5283870,

Complexity	637
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	11
Defined Bond Stereocenter Count	0
Exact Mass	408.288g/mol
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	408.579g/mol
Monoisotopic Mass	408.288g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	98A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.6

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Conclusion: The above product meets the specifications of Angene.

Analyst:Chase

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Reviewed by:Jessie

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Angene International Limited