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Chemical structure of Withaferin A

GC17309

Withaferin A

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

Withaferin A is a steroidal lactone generally obtained from Withania somnifera (L·) Dunal, commonly known as Ashwagandha

ChemicalCAS5119-48-2MW470.6FormulaC28H38O6
CAS number
5119-48-2
Molecular weight
470.6
Formula
C28H38O6
Solubility
DMF： 5 mg/ml,DMSO： 5 mg/ml,DMSO：PBS(pH7·2) (1：1)： 0·5 mg/ml
InChIKey
DBRXOUCRJQVYJQ-CKNDUULBSA-N
Catalogue number
GC17309
Brand
GLPBIO
Computed properties PubChem CID 265237 · XLogP 3.8 · TPSA 96.4 Ų · H-bond donors 2
XLogP
3.8
TPSA
96.4 Ų
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
3
Heavy atoms
34

SMILES CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]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)CO

Computed descriptors from PubChem (CID 265237), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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