chempirical

Diammonium glycyrrhizinate

C42H68N2O16CAS 79165-06-3857.00 g/mol

Open in Covalent MOL file
OOOOOHOHOHOOOOHOHOHHOOHONH3NH3
AcetalAlcoholAlkeneCarboxylic acidEtherKetone

Properties

Molecular formula
C42H68N2O16
Molar mass
857.00 g/mol
Exact mass
856.4569 Da
logP
2.57Crippen estimate
Polar surface area
337.0 Ų
H-bond donors / acceptors
10 / 15
Rotatable bonds
7
Stereocentres
S, S, R, R, S, S, R, R, S, S, R, S, S, S, R, R, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
79165-06-3
SMILES
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.N.N
InChIKey
SPPIIOPGDLITJE-VLQRKCJKSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Diammonium glycyrrhizinate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Glycyrrhizic acid1405-86-3Free acid Ammonium glycyrrhizinate53956-04-0Salt Ammonium glycyrrhizinate1407-03-0Salt Dipotassium glycyrrhizinate68797-35-3Salt Disodium glycyrrhizinate71277-79-7Salt Potassium glycyrrhizinate68039-19-0Salt Sodium glycyrrhizinate56649-78-6Salt

Similar compounds

18Alpha-glycyrrhetinic acid1449-05-463 % similar Glycyrrhetinic acid471-53-463 % similar Carbenoxolone5697-56-362 % similar Calenduloside E26020-14-457 % similar Ginsenoside ro34367-04-952 % similar Carbenoxolone sodium7421-40-150 % similar Stearyl glycyrrhetinate13832-70-750 % similar Soyasaponin ba114590-20-448 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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