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Chemical structure of 4β-Hydroxywithanolide E

GC45354

4β-Hydroxywithanolide E

Also known as (1S,2R,6S,7R,9R,11R,12R,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

A withanolide with anti-inflammatory and anticancer activities

ChemicalCAS54334-04-2MW502.6FormulaC28H38O8
CAS number
54334-04-2
Molecular weight
502.6
Formula
C28H38O8
Solubility
Chloroform： soluble,Ethanol： soluble,Methanol： soluble
InChIKey
UPBUGICUKQIKTJ-KABTZXSUSA-N
Catalogue number
GC45354
Brand
GLPBIO
Computed properties PubChem CID 73621 · XLogP 0.6 · TPSA 137 Ų · H-bond donors 4
XLogP
0.6
TPSA
137 Ų
H-bond donors
4
H-bond acceptors
8
Rotatable bonds
2
Heavy atoms
36

SMILES CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)O)O)C

Computed descriptors from PubChem (CID 73621), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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