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Chemical structure of Wilforine

GC30494

Wilforine

Also known as [(1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate

Wilforine is a sesquiterpene pyridine alkaloid; importantbioactive compound in T

ChemicalCAS11088-09-8MW867.85FormulaC43H49NO18
CAS number
11088-09-8
Molecular weight
867.85
Formula
C43H49NO18
Solubility
DMSO： 50 mg/mL (57·61 mM)
InChIKey
ZOCKGJZEUVPPPI-FZILPIMGSA-N
Catalogue number
GC30494
Brand
GLPBIO
Computed properties PubChem CID 73320 · XLogP 2.2 · TPSA 253 Ų · H-bond donors 1
XLogP
2.2
TPSA
253 Ų
H-bond donors
1
H-bond acceptors
19
Rotatable bonds
14
Heavy atoms
62

SMILES C[C@H]1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H](C([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C

Computed descriptors from PubChem (CID 73320), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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