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Chemical structure of Trachelogenin 4′-O-β-gentiobioside

GC70052

Trachelogenin 4′-O-β-gentiobioside

Also known as (3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(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]oxyphenyl]methyl]oxolan-2-one

Trachelogenin 4'-O-beta-gentiobioside is a lignan that can be isolated from the leaves and stems of clover

ChemicalCAS106647-13-6MW712.69FormulaC33H44O17
CAS number
106647-13-6
Molecular weight
712.69
Formula
C33H44O17
InChIKey
IQCQVYHOIJUWFV-WWWLVXCOSA-N
Catalogue number
GC70052
Brand
GLPBIO
Computed properties PubChem CID 21636141 · XLogP -1.1 · TPSA 253 Ų · H-bond donors 8
XLogP
-1.1
TPSA
253 Ų
H-bond donors
8
H-bond acceptors
17
Rotatable bonds
13
Heavy atoms
50

SMILES COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC)O)OC

Computed descriptors from PubChem (CID 21636141), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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