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AG008ST3

Name: 6α-Ethyl-23(S)-methylcholic acid
Brand: Angene Chemical
SKU: AG008ST3

1199796-29-6 | 6α-Ethyl-23(S)-methylcholic acid

Chemical structure of 6α-Ethyl-23(S)-methylcholic acid, CAS 1199796-29-6

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CAS Number	1199796-29-6
Catalog Number	AG008ST3(AGN-PC-0WQZ4W)
Chemical Name	6α-Ethyl-23(S)-methylcholic acid
IUPAC Name	(2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-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]-2-methylpentanoic acid
InChI	InChI=1S/C27H46O5/c1-6-17-20-12-16(28)9-10-26(20,4)21-13-22(29)27(5)18(14(2)11-15(3)25(31)32)7-8-19(27)23(21)24(17)30/h14-24,28-30H,6-13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1
InChI Key	NPBCMXATLRCCLF-IRRLEISYSA-N
MDL Number	MFCD18837028
Molecular Formula	C27H46O5
Molecular Weight	450.6511
SMILES	O[C@H]1[C@@]2([C@@]([C@]3(C)[C@]([C@H]1CC)(C[C@H](O)CC3)[H])(C[C@H](O)[C@@]4(C)[C@]2(CC[C@@]4([C@@H](C[C@@H](C(O)=O)C)C)[H])[H])[H])[H]
UNII	UTD8BCW6B8
Synonyms	6alpha-ethyl-23(S)-methylcholic acid, INT-777, INT-777, S-EMCA, 1199796-29-6, UNII-UTD8BCW6B8, UTD8BCW6B8, CHEMBL567640, 6alpha-ethyl-23(S)-methyl-cholic acid, 6alpha-Ethyl-23(S)-methylcholic acid, INT 777, SCHEMBL593390, GTPL7048, INT777, 6A-Ethyl-23(S)-methylcholic acid, C27H46O5, 3740AH, BDBM50300199, ZINC43207363, CS-3199, HY-15677, (2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-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]-2-methylpentanoic acid, Cholane-23-carboxylic acid, 6-ethyl-3,7,12-trihydroxy-, (3alpha,5beta,6alpha,7alpha,12alpha,23S)-, D0B7AH, B4672, C545501, TGR5 agonist (oral, metabolic disorder), Intercept,

Complexity	710
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	13
Defined Bond Stereocenter Count	0
Exact Mass	450.335g/mol
Formal Charge	0
Heavy Atom Count	32
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	450.66g/mol
Monoisotopic Mass	450.335g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	98A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.9

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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