Disodium glycyrrhizinate

C42H60Na2O16CAS 71277-79-7866.91 g/mol

Open in Covalent MOL file
OOO−OOHOHOOO−OOHOHOHOOHONa+Na+
AcetalAlcoholAlkeneCarboxylic acidEtherKetone

Properties

Molecular formula
C42H60Na2O16
Molar mass
866.91 g/mol
Exact mass
866.3677 Da
logP
1.48Crippen estimate
Polar surface area
267.0 Ų
H-bond donors / acceptors
8 / 13
Rotatable bonds
7
Stereocentres
S, S, S, S, S, R, R, S, S, S, R, S, R, R, 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.

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Identifiers

CAS number
71277-79-7
SMILES
CC1(C)[C@@H](O[C@H]2O[C@H](C([O-])=O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@@]12C.[Na+].[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

5 names
  • α-D-Glucopyranosiduronic acid, (3β,20β)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-, sodium salt (1:2)
  • α-D-Glucopyranosiduronic acid, (3β,20β)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-, disodium salt
  • Glycyrrhizinic acid disodium salt
  • 18β-Glycyrrhizic acid disodium salt
  • Disodium glycyrrhizate

Work with Disodium 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 glycyrrhizinate1407-03-0Salt Ammonium glycyrrhizinate53956-04-0Salt Dipotassium glycyrrhizinate68797-35-3Salt Potassium glycyrrhizinate68039-19-0Salt Sodium glycyrrhizinate56649-78-6Salt Diammonium glycyrrhizinate79165-06-3Salt

Similar compounds

18Alpha-glycyrrhetinic acid1449-05-461 % similar Glycyrrhetinic acid471-53-461 % similar Carbenoxolone5697-56-360 % similar Carbenoxolone sodium7421-40-154 % similar Calenduloside E26020-14-450 % similar Stearyl glycyrrhetinate13832-70-749 % similar Ginsenoside ro34367-04-946 % similar Raddeanin A89412-79-344 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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