Basic information
- CAS
112765-59-0- Standard SMILES
CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)CO)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)C12CO2- InChIKey
LAXBEQNJAHUVIT-XJIZHKRUSA-N- Molecular formula
- C24H34O10
- Average molar mass
- 482.5 g/mol
- Monoisotopic mass
- 482.21519728
Names & identifiers
- Preferred name
- 4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 4-hydroxy-3-methylbutanoate
- 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] 4-hydroxy-3-methylbutanoate
Names & synonyms
4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 4-hydroxy-3-methylbutanoateDTXSID30920888(12xi)-4beta,15-Bis(acetyloxy)-3alpha-hydroxy-12,13-epoxytrichothec-9-en-8alpha-yl 4-hydroxy-3-methylbutanoate[(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] 4-hydroxy-3-methylbutanoate
Database identifiers
- CAS
112765-59-0- PubChem CID
- 196671
- DTXSID
DTXSID30920888
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 141 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 10
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 900
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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