chempirical

Ammonium glycyrrhizinate

C42H65NO16CAS 53956-04-0839.97 g/mol

Open in Covalent MOL file
OOOHOOHOHOOOOHOHOHOHOOOHNH3
AcetalAlcoholAlkeneCarboxylic acidEtherKetone

Properties

Molecular formula
C42H65NO16
Molar mass
839.97 g/mol
Exact mass
839.4303 Da
logP
2.41Crippen estimate
Polar surface area
302.0 Ų
H-bond donors / acceptors
9 / 14
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
53956-04-0
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.N
InChIKey
ILRKKHJEINIICQ-OOFFSTKBSA-N
InChI
InChI=1S/C42H62O16.H3N/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);1H3/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

21 names · show all
  • α-D-Glucopyranosiduronic acid, (3β,20β)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-, ammonium salt (1:1)
  • α-D-Glucopyranosiduronic acid, (3β,20β)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-, monoammonium salt
  • 30-Noroleanane, α-D-glucopyranosiduronic acid deriv.
  • Glycyrrhizic acid ammonium salt
  • Glycyrrhizin ammonium salt
  • Monoammonium glycyrrhizinate
  • Glycyrram
  • Glycamil
  • 18β-Glycyrrhizic acid monoammonium salt
  • Monoammonium glycyrrhizate
  • Glycyrrhizin monoammonium salt
  • Ammonium glycyrrhizate
  • Glycyrrhizic acid monoammonium salt
  • Glycymin
  • NSC 2800
  • NSC 35348
  • Magnasweet
  • (+)-Glycyram
  • Monoammonium 18β-glycyrrhizinate
  • Glycyron ammonium salt
  • Glycyron monoammonium salt

Work with Ammonium 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

Glycyrrhizic acid1405-86-396 % similar Sodium glycyrrhizinate56649-78-687 % similar Potassium glycyrrhizinate68039-19-087 % similar Dipotassium glycyrrhizinate68797-35-382 % similar Disodium glycyrrhizinate71277-79-782 % similar 18α-Glycyrrhetinic acid1449-05-463 % similar Glycyrrhetinic acid471-53-463 % similar Carbenoxolone5697-56-362 % similar

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

Same formula

Ammonium glycyrrhizinate1407-03-0

Elsewhere

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