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Chemical structure of Ligupurpuroside C

GC36462

Ligupurpuroside C

Also known as [(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Ligupurpuroside C is a natural phenylethanoid glycoside isolated from Kudingcha

ChemicalCAS1194056-33-1MW738.73FormulaC35H46O17
CAS number
1194056-33-1
Molecular weight
738.73
Formula
C35H46O17
Solubility
Soluble in DMSO
InChIKey
ZPGBMGMUFKRLER-CMPWVXOTSA-N
Catalogue number
GC36462
Brand
GLPBIO
Computed properties PubChem CID 125181921 · XLogP -0.9 · TPSA 264 Ų · H-bond donors 9
XLogP
-0.9
TPSA
264 Ų
H-bond donors
9
H-bond acceptors
17
Rotatable bonds
13
Heavy atoms
52

SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)OCCC4=CC=C(C=C4)O)COC(=O)/C=C/C5=CC=C(C=C5)O)O)C)O)O)O

Computed descriptors from PubChem (CID 125181921), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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