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Chemical structure of 18α-Glycyrrhizic acid

GC72023

18α-Glycyrrhizic acid

Also known as (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,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

18α-Glycyrrhizic acid is a derivate of Glycyrrhizic acid

ChemicalCAS83896-44-0MW822.93FormulaC42H62O16
CAS number
83896-44-0
Molecular weight
822.93
Formula
C42H62O16
InChIKey
LPLVUJXQOOQHMX-IOHDZAKGSA-N
Catalogue number
GC72023
Brand
GLPBIO
Computed properties PubChem CID 158471 · XLogP 3.7 · TPSA 267 Ų · H-bond donors 8
XLogP
3.7
TPSA
267 Ų
H-bond donors
8
H-bond acceptors
16
Rotatable bonds
7
Heavy atoms
58

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

Computed descriptors from PubChem (CID 158471), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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