chempirical

Sodium glycyrrhizinate

C42H61NaO16CAS 56649-78-6844.92 g/mol

Open in Covalent MOL file
OOO−OOHOHOOOHOOHOHHOOOHONa+
AcetalAlcoholAlkeneCarboxylic acidEtherKetone

Properties

Molecular formula
C42H61NaO16
Molar mass
844.92 g/mol
Exact mass
844.3857 Da
logP
1.86Crippen 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

Identifiers

CAS number
56649-78-6
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+]
InChIKey
KMLYQOUDRJQHIQ-OOFFSTKBSA-N
InChI
InChI=1S/C42H62O16.Na/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);/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1

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

Names and synonyms

3 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:?)
  • α-D-Glucopyranosiduronic acid, (3β,20β)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-, sodium salt
  • Sodium glycyrrhizate

Work with Sodium 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

Similar compounds

Disodium glycyrrhizinate71277-79-795 % similar Potassium glycyrrhizinate68039-19-093 % similar Glycyrrhizic acid1405-86-390 % similar Dipotassium glycyrrhizinate68797-35-389 % similar Ammonium glycyrrhizinate1407-03-087 % similar Ammonium glycyrrhizinate53956-04-087 % similar Carbenoxolone5697-56-360 % similar 18α-Glycyrrhetinic acid1449-05-459 % similar

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

Elsewhere

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