AG00ID0K

79165-06-3 | α-​D-​Glucopyranosiduronic acid, (3β,​20β)​-​20-​carboxy-​11-​oxo-​30-​norolean-​12-​en-​3-​yl 2-​O-​β-​D-​glucopyranuronosyl-​, diammonium salt

AG00ID0K

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CAS Number	79165-06-3
Catalog Number	AG00ID0K(AGN-PC-0UE7T7)
Chemical Name	α-​D-​Glucopyranosiduronic acid, (3β,​20β)​-​20-​carboxy-​11-​oxo-​30-​norolean-​12-​en-​3-​yl 2-​O-​β-​D-​glucopyranuronosyl-​, diammonium salt
IUPAC Name	(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;azane
InChI	InChI=1S/C42H62O16.2H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);2*1H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;;/m0../s1
InChI Key	SPPIIOPGDLITJE-VLQRKCJKSA-N
MDL Number	MFCD08460395
Molecular Formula	C42H68N2O16
Molecular Weight	856.9931
SMILES	O=[C@@]([C@H]7O[C@H]([C@@H]([C@H]([C@@H]7O)O)O)O[C@@H]1[C@H]([C@@H]([C@@H]([C@](O)=O)O[C@@H]1O[C@@H]4C(C)([C@@H]3CC[C@@]([C@@]6(C)C([C@@H]5C[C@](C)(CC[C@](CC6)5C)[C@](O)=O)=C[C@@]([C@@H]2[C@@](CC4)3C)=O)2C)C)O)O)O.N.N
UNII	A9ZZD585U6
Synonyms	Acid, Glycyrrhizic, Acid, Glycyrrhizinic, Diammonium Glycyrrhizinate, Dipotassium Glycyrrhizinate, Glycyrrhizate, Zinc, Glycyrrhizic Acid, Glycyrrhizin, Glycyrrhizinate, Diammonium, Glycyrrhizinate, Dipotassium, Glycyrrhizinic Acid, Zinc Glycyrrhizate, Diammonium glycyrrhizinate, UNII-A9ZZD585U6, 79165-06-3, Glycyrrhizic acid ammonium salt, A9ZZD585U6, glycyrrhizin, MFCD00167400, Glycyrrhizic acid, diammonium salt, 18beta-Glycyrrhizic acid diammonium salt, Diammonium Glycyrrhizinat, AC1LCVD1, (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydr, (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid; azane, SCHEMBL1073342, Diammonium glycyrrhizinate (JAN), DTXSID90229561, Glycyrrhizin monoammonium salt hydrate, AN-7419, D02028, 165D063, 3-O-(2-O-beta-D-Glucopyranuronosyl-alpha-D-glucopyranuronosyl)-18beta-glycyrrhetinic acid ammonium salt, alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-, ammonium salt (1:2), Glycyrrhizic acid, Glycyrrhizicacidammoniumsalt, Monoammonium glycyrrhizinate, CID656656, ACN-035388, 53956-04-0,

Complexity	1730
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	3
Defined Atom Stereocenter Count	19
Defined Bond Stereocenter Count	0
Exact Mass	856.457g/mol
Formal Charge	0
Heavy Atom Count	60
Hydrogen Bond Acceptor Count	18
Hydrogen Bond Donor Count	10
Isotope Atom Count	0
Molecular Weight	857.004g/mol
Monoisotopic Mass	856.457g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	269A^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

Lot Number