Trichothec-9-en-8-one, 12,13-epoxy-3,7-dihydroxy-15-((1-oxo-9-octadecenyl)oxy)-, (3alpha,7alpha,15(Z))-
Basic information
- CAS
131180-25-1- Standard SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@]12[C@H](O)C(=O)C(C)=C[C@H]1O[C@@H]1[C@H](O)C[C@@]2(C)C12CO2- InChIKey
DTMHYRALIGWALE-BNRDOHDCSA-N- Molecular formula
- C33H52O7
- Average molar mass
- 560.8 g/mol
- Monoisotopic mass
- 560.37130399
Names & identifiers
- Preferred name
- Trichothec-9-en-8-one, 12,13-epoxy-3,7-dihydroxy-15-((1-oxo-9-octadecenyl)oxy)-, (3alpha,7alpha,15(Z))-
- IUPAC
- [(1R,2R,3S,7R,9R,10R)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl (E)-octadec-9-enoate
Names & synonyms
131180-25-1Trichothec-9-en-8-one, 12,13-epoxy-3,7-dihydroxy-15-((1-oxo-9-octadecenyl)oxy)-, (3alpha,7alpha,15(Z))-
Database identifiers
- CAS
131180-25-1- PubChem CID
- 6442745
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 18
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 943
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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