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Chemical structure of Benzoylalbiflorin

GC60635

Benzoylalbiflorin

Also known as [(2R,3S,4S,5R,6S)-6-[[(1R,3R,4R,6S,9S)-9-(benzoyloxymethyl)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

Benzoylalbiflorin, a monoterpenoid, is isolated from Radix Paeoniae Alba

ChemicalCAS184103-78-4MW584.57FormulaC30H32O12
CAS number
184103-78-4
Molecular weight
584.57
Formula
C30H32O12
InChIKey
ZHQGREQIJCCKHT-ACZWZNQISA-N
Catalogue number
GC60635
Brand
GLPBIO
Computed properties PubChem CID 95224607 · XLogP 0.7 · TPSA 178 Ų · H-bond donors 4
XLogP
0.7
TPSA
178 Ų
H-bond donors
4
H-bond acceptors
12
Rotatable bonds
10
Heavy atoms
42

SMILES C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC=CC=C6)O)O)O)O

Computed descriptors from PubChem (CID 95224607), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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