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Chemical structure of 4-oxo Withaferin A

GC45352

4-oxo Withaferin A

Also known as (1S,2R,7S,9R,11S,12S,15R,16S)-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-ene-3,6-dione

4-oxo Withaferin A is the analogue of withaferin A· Withaferin A is a withanolide isolated from Withania somnifera· 4-oxo Withaferin A has the potential for the research of multiple myeloma

ChemicalCAS6850-30-2MW468.6FormulaC28H36O6
CAS number
6850-30-2
Molecular weight
468.6
Formula
C28H36O6
Solubility
DMF： 5mg/mL,DMSO： 5mg/mL,DMSO：PBS (pH 7·2) (1：1)： 0·5mg/mL
InChIKey
XGPALHIQWWGRFB-TTWUVOALSA-N
Catalogue number
GC45352
Brand
GLPBIO
Computed properties PubChem CID 165541 · XLogP 4.2 · TPSA 93.2 Ų · H-bond donors 1
XLogP
4.2
TPSA
93.2 Ų
H-bond donors
1
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=CC6=O)C)O5)C)CO

Computed descriptors from PubChem (CID 165541), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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