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Chemical structure of Diammonium Glycyrrhizinate

GC35856

Diammonium Glycyrrhizinate

Also known as (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;azane

Diammonium Glycyrrhizinate, isolated from the licorice root, is a widely used anti-inflammatory agent

ChemicalCAS79165-06-3MW856.99FormulaC42H68N2O16
CAS number
79165-06-3
Molecular weight
856.99
Formula
C42H68N2O16
Solubility
DMSO ： 100mg/mL; Water ： 100mg/mL
InChIKey
SPPIIOPGDLITJE-VLQRKCJKSA-N
Catalogue number
GC35856
Brand
GLPBIO
Computed properties PubChem CID 656656 · TPSA 269 Ų · H-bond donors 10 · H-bond acceptors 18
TPSA
269 Ų
H-bond donors
10
H-bond acceptors
18
Rotatable bonds
7
Heavy atoms
60

SMILES C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.N.N

Computed descriptors from PubChem (CID 656656), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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