15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Basic information
- CAS
27920-64-5- Standard SMILES
CC1=C(C)C(=O)OC(C(C)C2CCC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC23C)C1- InChIKey
HBFRBCZKKTVLPR-UHFFFAOYSA-N- Molecular formula
- C28H38O5
- Average molar mass
- 454.6 g/mol
- Monoisotopic mass
- 454.27192431
Names & identifiers
- Preferred name
- 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
- IUPAC
- 15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
- English name
- (22R)-5β,6β-Epoxy-4β,22-dihydroxy-1-oxoergosta-2,24-dien-26-oic acid 26,22-lactone
- Molecular formula
- C28H38O5
- Molecular weight
- 454.61
Names & synonyms
27920-64-5AC1L6Z3FDTXSID10306808NSC179885NSC-1798854-Hydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione27-Deoxywithaferin A20-Deoxywithanolide D(+)-27-Deoxywithaferin A(22R)-5,6β-Epoxy-4β,22-dihydroxy-1-oxo-5β-ergosta-2,24-dien-26-oic acid δ-lactone(22R)-5β,6β-Epoxy-4β,22-dihydroxy-1-oxoergosta-2,24-dien-26-oic acid 26,22-lactone[22R,(+)]-5β,6β-Epoxy-4β,22-dihydroxy-1-oxo-5β-ergosta-2,24-dien-26-oic acid δ-lactone
Show more names
Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-4,22-dihydroxy-1-oxo-, δ-lactone, (4β,5β,6β,22R)-
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 76.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 981
Physicochemical properties
- Boiling point
- 633.3 · 633.3±55.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 13.49 · 13.49±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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