Withaferin-A diacetate
Basic information
- CAS
22848-79-9- Standard SMILES
CC(=O)OCC1=C(C)CC(C(C)C2CCC3C4CC5OC56C(OC(C)=O)C=CC(=O)C6(C)C4CCC23C)OC1=O- InChIKey
KKWMXUXYPBDQQX-UHFFFAOYSA-N- Molecular formula
- C32H42O8
- Average molar mass
- 554.7 g/mol
- Monoisotopic mass
- 554.28796829
Names & identifiers
- Preferred name
- Withaferin-A diacetate
- IUPAC
- [2-[1-(6-acetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
Names & synonyms
WITHAFERIN-A DIACETATE22848-79-9NSC328416CHEMBL1981934DTXSID00945543NSC-3284161,26-Dioxo-5,6:22,26-diepoxyergosta-2,24-diene-4,27-diyl diacetate
Database identifiers
- CAS
22848-79-9- PubChem CID
- 433361
- DTXSID
DTXSID00945543- ChEMBL
CHEMBL1981934
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,220
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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