Basic information
- CAS
53683-73-1- Standard SMILES
CCC(C)C(=O)OC1C(=O)OC2CC3C(C)=CC(=O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O- InChIKey
GCIFFNDSOLTCAI-UHFFFAOYSA-N- Molecular formula
- C25H34O9
- Average molar mass
- 478.5 g/mol
- Monoisotopic mass
- 478.22028266
Overview
Ailanthinone has been reported in Simaroubaceae and Ailanthus altissima with data available.
Names & identifiers
- Preferred name
- (4,5,17-Trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) 2-methylbutanoate
- IUPAC
- (4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) 2-methylbutanoate
- English name
- Ailanthinone
- Molecular formula
- C25H34O9
- Molecular weight
- 478.54
Names & synonyms
53683-73-1NSC238187NSC 277285CHEMBL1980182SCHEMBL27931672DTXSID60968450NSC277285NSC-238187NSC-2772851,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl 2-methylbutanoatePicras-3-ene-2, 11,20-epoxy-1,11,12-trihydroxy-15-(2-methyl-1-oxobutoxy)-, (1.beta.,11.beta.,12.alpha.,15.vwr.)-Ailanthinone
Show more names
11β,20-Epoxy-1β,11α,12α-trihydroxy-15β-(2-methyl-1-oxobutoxy)picras-3-ene-2,16-dionePicras-3-ene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-15-(2-methyl-1-oxobutoxy)-, (1β,11β,12α,15β)- (9CI)
Database identifiers
- CAS
53683-73-1- PubChem CID
- 428489
- DTXSID
DTXSID60968450- ChEMBL
CHEMBL1980182
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 975
Physicochemical properties
- Boiling point
- 672.3 · 672.3±55.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 11.63 · 11.63±0.70(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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