chempirical

Glycyrrhizic acid

C42H62O16CAS 1405-86-3822.94 g/mol

Open in Covalent MOL file
OOOHOOHOHOOOOHOHOHOHOOOH
AcetalAlcoholAlkeneCarboxylic acidEtherKetone

Properties

Molecular formula
C42H62O16
Molar mass
822.94 g/mol
Exact mass
822.4038 Da
Melting point
220 °C (decomposes)
logP
2.25Crippen 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, S, S, S, R, Rin SMILES atom order

Identifiers

CAS number
1405-86-3
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]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey
LPLVUJXQOOQHMX-QWBHMCJMSA-N
InChI
InChI=1S/C42H62O16/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

Weigh it out

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

Names and synonyms

14 names · show all
  • α-D-Glucopyranosiduronic acid, (3β,20β)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-
  • 30-Noroleanane, α-D-glucopyranosiduronic acid deriv.
  • (3β,20β)-20-Carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-α-D-glucopyranosiduronic acid
  • Glycyrrhizin
  • Glycyrrhizinic acid
  • Glycyrrhetinic acid glycoside
  • Glycyron
  • β-Glycyrrhizin
  • 18β-Glycyrrhizic acid
  • Potenlini
  • NSC 167409
  • NSC 234419
  • 18β-Glycyrrhizinic acid
  • Gancaotiansu

Work with Glycyrrhizic acid

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

Ammonium glycyrrhizinate1407-03-096 % similar Ammonium glycyrrhizinate53956-04-096 % similar Sodium glycyrrhizinate56649-78-690 % similar Potassium glycyrrhizinate68039-19-090 % similar Dipotassium glycyrrhizinate68797-35-385 % similar Disodium glycyrrhizinate71277-79-785 % similar 18α-Glycyrrhetinic acid1449-05-465 % similar Glycyrrhetinic acid471-53-465 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook