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Chemical structure of Arillanin A

GC60597

Arillanin A

Also known as [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Arillanin A is an oligosaccharide ester isolated from Polygala arillata

ChemicalCAS154287-47-5MW724.66FormulaC33H40O18
CAS number
154287-47-5
Molecular weight
724.66
Formula
C33H40O18
InChIKey
JCMNMSBSJUUDKQ-CHQRVIDVSA-N
Catalogue number
GC60597
Brand
GLPBIO
Computed properties PubChem CID 11968790 · XLogP -0.5 · TPSA 270 Ų · H-bond donors 8
XLogP
-0.5
TPSA
270 Ų
H-bond donors
8
H-bond acceptors
18
Rotatable bonds
16
Heavy atoms
51

SMILES COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)CO)O)O)O

Computed descriptors from PubChem (CID 11968790), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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