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Chemical structure of Chrysophanol-1-O-β-gentiobioside

GC62010

Chrysophanol-1-O-β-gentiobioside

Also known as 8-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

Chrysophanol-1-O-β-gentiobioside, an anthraquinone glycoside isolated from Cassia obtusifolia seeds

ChemicalCAS54944-38-6MW578.52FormulaC27H30O14
CAS number
54944-38-6
Molecular weight
578.52
Formula
C27H30O14
InChIKey
FKODDFZWQVWOAW-ONMHTNRHSA-N
Catalogue number
GC62010
Brand
GLPBIO
Computed properties PubChem CID 44463239 · XLogP -0.9 · TPSA 233 Ų · H-bond donors 8
XLogP
-0.9
TPSA
233 Ų
H-bond donors
8
H-bond acceptors
14
Rotatable bonds
6
Heavy atoms
41

SMILES CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C(=O)C5=C(C2=O)C=CC=C5O

Computed descriptors from PubChem (CID 44463239), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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