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AG009E2B

1249-75-8 | Methyl Lithocholate

AG009E2B

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CAS Number	1249-75-8
Catalog Number	AG009E2B(AGN-PC-0O0PVO)
Chemical Name	Methyl Lithocholate
EC Number	215-002-9
IUPAC Name	methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
InChI	InChI=1S/C25H42O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,24+,25-/m1/s1
InChI Key	YXZVCZUDUJEPPK-ULCLHEGSSA-N
MDL Number	MFCD00046274
Molecular Formula	C25H42O3
Molecular Weight	390.5992
SMILES	COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Synonyms	lithocholic acid, methyl ester, methyl lithocholate, methyl lithocholate, (3beta,5alpha)-isomer, methyl lithocholate, (3beta,5beta)-isomer, methyl lithocholate, 24-(14)C-labeled, (3alpha,5beta)-isomer, methyl lithocholate, 3H-labeled, (3beta,5alpha)-isomer, Methyl lithocholate, CHEMBL260735, YXZVCZUDUJEPPK-ULCLHEGSSA-N, NSC63558, 1249-75-8, Methyl 3.alpha.-hydroxy-5.beta.-cholanoate, Methyl 3.alpha.-hydroxy-5.beta.-cholan-24-oate, methyl 5\|A-lithocholate, Cholan-24-oic acid, methyl ester, (3.alpha.,5.beta.)-, NSC-63558, NSC 8116, EINECS 215-002-9, NSC 63558, Methyl isolithocholate, Lithocholic acid methyl, AC1Q5ZT8, SCHEMBL337581, AC1L3P11, NSC8116, Methyl 3-hydroxycholan-24-oate #, NSC-8116, ZINC4411327, BDBM50375564, AJ-51060, NCI60_011892, C-49286, 3alpha-Hydroxy-5beta-cholan-24-oic acid Methyl ester, 5beta-Cholan-24-oic acid, 3alpha-hydroxy-, methyl ester (8CI), Cholan-24-oic acid, 3-hydroxy-, methyl ester, (3alpha,5beta)- (9CI), methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate, Lithocholic acid, methyl ester, C25H42O3, CID92880, AR-1J5594, C25-H42-O3, Methyl 3alpha-hydroxy-5beta-cholan-24-oate, 5.beta.-Cholan-24-oic acid, methyl ester, 3-ALPHA-HYDROXY-5-BETA-CHOLAN-24-OIC ACID METHYL ESTER, 5.beta.-Cholan-24-oic acid, 3.alpha.-hydroxy-, methyl ester, Cholan-24-oic acid, 3-hydroxy-, methyl ester, (3.alpha.,5.beta.)-, 12775-34-7,

Complexity	588
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	9
Defined Bond Stereocenter Count	0
Exact Mass	390.313g/mol
Formal Charge	0
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	390.608g/mol
Monoisotopic Mass	390.313g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	46.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	6.6

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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