Basic information
- CAS
111112-48-2- Standard SMILES
CC(=O)OC[C@]12C[C@H](OC(=O)C(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)C12CO2- InChIKey
CZZOBJORBLRBLT-DZDJJHPHSA-N- Molecular formula
- C23H32O9
- Average molar mass
- 452.5 g/mol
- Monoisotopic mass
- 452.20463259
Names & identifiers
- Preferred name
- 4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 2-methylpropanoate
- IUPAC
- [(1S,2R,4S,7R,9R,10R,11S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 2-methylpropanoate
Names & synonyms
DTXSID509120034,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 2-methylpropanoate(12xi)-4beta,15-Bis(acetyloxy)-3alpha-hydroxy-12,13-epoxytrichothec-9-en-8alpha-yl 2-methylpropanoate
Database identifiers
- CAS
111112-48-2- PubChem CID
- 183170
- DTXSID
DTXSID50912003
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 866
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…