delta-13-Dehydroglaucarubinone
Basic information
- CAS
68703-94-6- Standard SMILES
C=C1C(O)C2(O)OCC34C(CC5C(C)=CC(=O)C(O)C5(C)C23)OC(=O)C(OC(=O)C(C)(O)CC)C14- InChIKey
VLFLFYQXNGASKC-UHFFFAOYSA-N- Molecular formula
- C25H32O10
- Average molar mass
- 492.5 g/mol
- Monoisotopic mass
- 492.19954721
Names & identifiers
- Preferred name
- delta-13-Dehydroglaucarubinone
- IUPAC
- (4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) 2-hydroxy-2-methylbutanoate
- English name
- 13,18-Dehydroglaucarubinone
- Molecular formula
- C25H32O10
- Molecular weight
- 492.52
Names & synonyms
orb1992235.delta.-13-DehydroglaucarubinoneDTXSID00988399.DELTA.13(18)-GlaucarubinoneNSC279504AKOS040734518NSC-279504T1243961,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicrasa-3,13(21)-dien-15-yl 2-hydroxy-2-methylbutanoatePicrasa-3,16-dione, 11,20-epoxy-1,11,12-trihydroxy-15-(2-hydroxy-2-methyl-1-oxobutoxy)-13,18-DehydroglaucarubinonePicrasa-3,13(21)-diene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-15-[(2S)-2-hydroxy-2-methyl-1-oxobutoxy]-, (1β,11β,12α,15β)-
Database identifiers
- CAS
68703-94-6- PubChem CID
- 322358
- DTXSID
DTXSID00988399
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 160 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 1,070
Physicochemical properties
- Boiling point
- 725.8 · 725.8±60.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- pka
- 11.45 · 11.45±0.70(Predicted)
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Compound notes
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