AG001WA1

16564-43-5 | Glycine, N-[(3α,5β,7α)-3,7-dihydroxy-24-oxocholan-24-yl]-, sodium salt (1:1)

AG001WA1

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CAS Number	16564-43-5
Catalog Number	AG001WA1(AGN-PC-0Q8SF9)
Chemical Name	Glycine, N-[(3α,5β,7α)-3,7-dihydroxy-24-oxocholan-24-yl]-, sodium salt (1:1)
IUPAC Name	sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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]acetate
InChI	InChI=1S/C26H43NO5.Na/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29;/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-;/m1./s1
InChI Key	AAYACJGHNRIFCT-YRJJIGPTSA-M
MDL Number	MFCD00036743
Molecular Formula	C26H42NNaO5
Molecular Weight	471.6051
SMILES	O[C@@H]1CCC2([C@@H](C1)C[C@H]([C@@H]1C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)[O-])C)C)O)C.[Na+]
UNII	OK5NH65A9B
Synonyms	Sodium glycochenodeoxycholate, Glycochenodeoxycholic acid sodium salt, 16564-43-5, NSC 681056, Glycochenodeoxycholic acid sodium, Sodium glycylchenodeoxycholate, UNII-OK5NH65A9B, Glycochenodeoxycholic acid, sodium salt, OK5NH65A9B, MFCD00036743, C26H42NNaO5, Sodium Chenodeoxycholylglycine, Sodium Glycochenodesoxycholate, CHEMBL2028607, CHEBI:87818, EX-A639, AAYACJGHNRIFCT-YRJJIGPTSA-M, EBD49211, 8403AA, AKOS025401884, AC-26839, SC-23645, ST24047334, Sodium glycochenodeoxycholate, >=97% (HPLC), Sodium glycochenodeoxycholate, >=97.0% (TLC), I14-93838, N-(3|A,7|A-Dihydroxy-24-oxocholan-24-yl)glycine sodium salt, N-(3alp.,7alp.-Dihydroxy-24-oxocholan-24-yl)glycine sodium salt, N-(3alpha,7alpha-Dihydroxy-24-oxocholan-24-yl)glycine sodium salt, sodium N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)glycinate, 3|A,7|A-Dihydroxy-5|A-cholanoic acid N-(carboxymethyl)amide sodium salt, N-[(3|A,5|A,7|A)-3,7-Dihydroxy-24-oxocholan-24-yl]glycine Sodium Salt, sodium [(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]acetate, 3alp.,7alp.-Dihydroxy-5bet.-cholanoic acid N-(carboxymethyl)amide sodium salt, 3alpha,7alpha-Dihydroxy-5beta-cholanoic acid N-(carboxymethyl)amide sodium salt, N-[(3|A,5|A,7|A)-3,7-Dihydroxy-24-oxocholan-24-yl]glycine Monosodium Salt, C26-H43-N-O5.Na, CS-T-55438, G-5222, Glycochenodeoxycholic acid, 97% - 100MG 100mg, Glycine, N-((3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl)-, monosodium salt, sodium 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]pentanamido]acetate,

Complexity	734
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Exact Mass	471.296g/mol
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	471.614g/mol
Monoisotopic Mass	471.296g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	110A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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