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Chemical structure of 1,2,3,4,6-pentagalloylglucose

GN10059

1,2,3,4,6-pentagalloylglucose

Also known as [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

1,2,3,4,6-pentagalloylglucose(Pentagalloylglucose; PGG) is a polyphenolic compound with powerful antioxidant, anti-inflammatory, antibacterial, antiviral, and antitumor effects

ChemicalCAS14937-32-7MW940.68FormulaC41H32O26
CAS number
14937-32-7
Molecular weight
940.68
Formula
C41H32O26
Solubility
≥ 50·4mg/mL in DMSO
InChIKey
QJYNZEYHSMRWBK-NIKIMHBISA-N
Catalogue number
GN10059
Brand
GLPBIO
Computed properties PubChem CID 65238 · XLogP 3.6 · TPSA 444 Ų · H-bond donors 15
XLogP
3.6
TPSA
444 Ų
H-bond donors
15
H-bond acceptors
26
Rotatable bonds
16
Heavy atoms
67

SMILES C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O

Computed descriptors from PubChem (CID 65238), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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