AG007BMH

360-65-6 | N-​[(3α,​5β,​12α)​-​3,​12-​Dihydroxy-​24-​oxocholan-​24-​yl]​glycine

AG007BMH

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CAS Number	360-65-6
Catalog Number	AG007BMH(AGN-PC-0O9BEX)
Chemical Name	N-​[(3α,​5β,​12α)​-​3,​12-​Dihydroxy-​24-​oxocholan-​24-​yl]​glycine
IUPAC Name	2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
InChI	InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
InChI Key	WVULKSPCQVQLCU-BUXLTGKBSA-N
MDL Number	MFCD00150922
Molecular Formula	C26H43NO5
Molecular Weight	449.6233
SMILES	O=C(O)CNC(CC[C@@H](C)[C@H]3CCC4[C@]2([H])CC[C@]1([H])C[C@H](O)CC[C@@](C)1[C@]([H])2C[C@H](O)[C@]34C)=O
UNII	DS124M0828
Synonyms	Acid, Glycodeoxycholic, Deoxycholate, Glycine, Deoxycholylglycine, Glycine Deoxycholate, Glycodeoxycholate, Glycodeoxycholic Acid, glycodeoxycholic acid, Glycodeoxycholate, Deoxycholylglycine, Glycodesoxycholic acid, 360-65-6, UNII-DS124M0828, Deoxycholic acid glycine conjugate, CHEMBL258605, CHEBI:27471, WVULKSPCQVQLCU-BUXLTGKBSA-N, DS124M0828, N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)glycine, Glycine, N-[(3a,5b,12a)-3,12-dihydroxy-24-oxocholan-24-yl]-, GDCA, Deoxyglycocholic acid, Glycyldeoxycholic acid, Glykodesoxycholsaeure, Glykodesoxycholsaure, AC1MHYMJ, Cholane, glycine deriv., Spectrum5_002013, 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oylglycine, bmse000644, GLYCODEOXYCHOLIC_ACID, SCHEMBL24841, GTPL4714, CTK1C2467, Glycine, N-[(3.alpha.,5.beta.,12.alpha.)-3,12-dihydroxy-24-oxocholan-24-yl]-, ZINC8837267, BDBM50375587, LMST05030006, AKOS025290392, RTX-012388, AJ-59295, ST24047336, C05464, G-5420, 360G656, BRD-K68144790-001-01-2, Glycine, N-(3.alpha.,12.alpha.-dihydroxy-5.beta.-cholan-24-oyl)-, 5.beta.-Cholan-24-amide, N-(carboxymethyl)-3.alpha.,12.alpha.-dihydroxy-, N-((3-alpha,5-beta,12-alpha)-3,12-Dihydroxy-24-oxocholan-24-yl)-glycine (9CI), 2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acid, 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid, Glycine Deoxycholate, Deoxycholate, Glycine, Acid, Glycodeoxycholic, D00WBS, Glykodesoxycholsaeure [German], Glycodeoxycholic acid monohydrate, C26H45NO4, C26-H45-N-O4, 5-beta-Cholan-24-oic acid, glycodeoxy-, CID3035026, D006002, Glycine, N-((3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl)-, GLYCINE, N-(3-alpha,12-alpha-DIHYDROXY-5-beta-CHOLAN-24-YL)-,

Complexity	727
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Exact Mass	449.314g/mol
Formal Charge	0
Heavy Atom Count	32
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	449.632g/mol
Monoisotopic Mass	449.314g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	107A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.3

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

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