AG0036XT

64480-66-6 | Glycoursodeoxycholic acid

AG0036XT

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CAS Number	64480-66-6
Catalog Number	AG0036XT(AGN-PC-0WAG0Z)
Chemical Name	Glycoursodeoxycholic acid
IUPAC Name	2-[[(4R)-4-[(3R,5S,7S,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]acetic acid
InChI	InChI=1S/C26H43NO5/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)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
InChI Key	GHCZAUBVMUEKKP-XROMFQGDSA-N
MDL Number	MFCD00137427
Molecular Formula	C26H43NO5
Molecular Weight	449.6233
SMILES	O=C(O)CNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O
UNII	PF1G5J2X2A
Synonyms	glycine ursodeoxycholic acid, glycoursodeoxycholic acid, Glycoursodeoxycholic acid, Ursodeoxycholylglycine, Glycoursodeoxycholate, 64480-66-6, Glycine ursodeoxycholic acid, GUDCA, Glycylursodeoxycholic acid, UNII-PF1G5J2X2A, PF1G5J2X2A, CHEMBL409348, CHEBI:89929, N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)-glycine, Glycine, N-[(3a,5b,7b)-3,7-dihydroxy-24-oxocholan-24-yl]-, N-[(3alpha,5beta,7beta)-3,7-Dihydroxy-24-oxocholan-24-yl]glycine, CCRIS 9498, MFCD00137427, Glycylursodeoxycholate, N-(3alpha,7beta-Dihydroxy-5beta-cholan-24-oyl)glycine, SCHEMBL231609, GTPL4715, C26H43NO5, CTK1A5735, 2-[[(4R)-4-[(3R,5S,7S,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]acetic acid, HY-N1424, 3a,7b-Dihydroxy-5b-cholanoylglycine, 9870AB, BDBM50375586, LMST05030016, ZINC13542524, AKOS027250703, CS-6300, 4CH-024823, Glycoursodeoxycholic acid, >=96.0% (TLC), ST24047339, 3alpha,7beta-dihydroxy-5beta-cholanoylglycine, 3alpha,7beta-dihydroxy-5beta-cholanoyl glycine, N-(3a,7b-Dihydroxy-5b-cholan-24-oyl)glycine, N-(3|A,7|A-Dihydroxy-5|A-cholan-24-oyl)glycine, 3.alpha.,7.beta.-Dihydroxy-5.beta.-cholanoylglycine, N-(3.alpha.,7.beta.-Dihydroxy-5.beta.-cholan-24-oyl)glycine, N-[(3a,5b,7b)-3,7-Dihydroxy-24-oxocholan-24-yl]glycine, N-[(3|A,5|A,7|A)-3,7-Dihydroxy-24-oxocholan-24-yl]glycine, Glycine, N-((3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl)-, N-[(3.alpha.,5.beta.,7.beta.)-3,7-dihydroxy-24-oxocholan-24-yl]Glycine, N-((3alpha,5beta,7beta)-7-Hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl)glycine, 2273-95-2, D0AS9Q, GLYCOCHENODEOXYCHOLIC ACID, C024033, N-((3 alpha,5 beta,7 beta)-7-hydroxy-24-oxo-3-(sulfooxy) cholan-24-yl)glycine,

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

Certificate of Analysis

Lot Number