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Chemical structure of 1,3,6-Trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside

GC71922

1,3,6-Trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside

Also known as [(2R,3S,4S,5R,6S)-6-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate

1,3,6-Trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside ( Compound 20) is a quinone compound that can be isolated from the roots and rhizomes of Madder

ChemicalCAS139742-39-5MW606.53FormulaC28H30O15
CAS number
139742-39-5
Molecular weight
606.53
Formula
C28H30O15
InChIKey
JGCFTRKGKNECSV-ZIAPGWQOSA-N
Catalogue number
GC71922
Brand
GLPBIO
Computed properties PubChem CID 5319802 · XLogP -0.6 · TPSA 239 Ų · H-bond donors 7
XLogP
-0.6
TPSA
239 Ų
H-bond donors
7
H-bond acceptors
15
Rotatable bonds
7
Heavy atoms
43

SMILES CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O

Computed descriptors from PubChem (CID 5319802), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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