A)-8-oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate
Basic information
- CAS
5269-23-8- Standard SMILES
CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)C(C)=C[C@H]1O[C@@H]1[C@H](OC(C)=O)CC2(C)[C@]12CO2- InChIKey
FUPMDISLTMETBI-FUJCDHCGSA-N- Molecular formula
- C21H26O9
- Average molar mass
- 422.4 g/mol
- Monoisotopic mass
- 422.1576824
Names & identifiers
- Preferred name
- A)-8-oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate
- IUPAC
- [(2S,3S,7R,9R,10R,12S)-3,10-diacetyloxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
Names & synonyms
DTXSID80275951A)-8-oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate8-Oxo-3beta,7alpha-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate
Database identifiers
- CAS
5269-23-8- PubChem CID
- 100229
- DTXSID
DTXSID80275951
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 863
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Compound notes
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