Glycyrrhizic acid

C42H62O16CAS 1405-86-3822.94 g/mol

Open in Covalent MOL file
OOOHOOHOHOOOHOOHOHOHOOOH
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

Hazards

Not classified as hazardous under GHS by 93 ECHA notifiers. Aggregated from 93 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

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

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.

Ammonium glycyrrhizinate1407-03-0Salt Ammonium glycyrrhizinate53956-04-0Salt Dipotassium glycyrrhizinate68797-35-3Salt Disodium glycyrrhizinate71277-79-7Salt Potassium glycyrrhizinate68039-19-0Salt Sodium glycyrrhizinate56649-78-6Salt Diammonium glycyrrhizinate79165-06-3Salt

Similar compounds

18Alpha-glycyrrhetinic acid1449-05-465 % similar Glycyrrhetinic acid471-53-465 % similar Carbenoxolone5697-56-364 % similar Calenduloside E26020-14-458 % similar Ginsenoside ro34367-04-953 % similar Stearyl glycyrrhetinate13832-70-751 % similar Carbenoxolone sodium7421-40-151 % similar Soyasaponin ba114590-20-449 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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