Withaferin A, dihydro-
6-hydroxy-15-[1-[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]octadecan-3-one
Also Known As: Dihydrowithaferin A|Withaferin A, dihydro-|DihydrowithaferinA|2,3-Dihydrowithaferin-A|DIHYDROWITHAFERIN-A,3-|6-hydroxy-15-[1-[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]octadecan-3-one|4,27-Dihydroxy-5,6:22,26-diepoxyergost-24-ene-1,26-dione|6-hydroxy-15-{1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl}-2,16-dimethyl-8-oxapentacyclo[9.7.0.0(2),?.0?,?.0(1)(2),(1)?]octadecan-3-one
| Molecular Formula | C28H40O6 |
|---|---|
| Molecular Weight | 472.2825 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 96.4 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 472.2825 |
| Monoisotopic Mass | 472.2825 |
| Heavy Atoms | 34 |
| Complexity | 957.0 |
Chemical Identifiers
| CAS Number | 5589-41-3 |
|---|---|
| SMILES | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)CCC6O)C)O5)C)CO |
| InChIKey | YRXCLNDPESBJHL-UHFFFAOYSA-N |
Product Overview
Withaferin A, dihydro- (CAS 5589-41-3), with molecular formula C28H40O6 and molecular weight 472.2825 g/mol. IUPAC: 6-hydroxy-15-[1-[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]octadecan-3-one.