12,13-Epoxy-3α,7α,15-Trihydroxytrichothec-9-En-8-One Monoacetate

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Formula C17H22O7
IUPAC Name [(1r,2r,3s,7r,9r,10r,12s)-3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxo-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
Molecular Mass 338.352 g·mol−1
Heat of Formation -1077.3 ± 16.7 kJ·mol−1
Dipole Moment 2.98 ± 1.08 D
Volume 378.28 Å 3
Surface Area 304.97 Å 2
HOMO Energy -10.02 ± 0.55 eV
LUMO Energy 2.29 ± eV
Point Group Symmetry C1
Synonyms
  • 3-acdon
  • 3-acetyldeoxynivalenol
  • 3-acetyldeoxynivalenol from fusarium roseum
  • 3-acetyldeoxynivalenol solution
  • 3-adon
  • 3alpha-acetoxy-7alpha,15-dihydroxy-12,13-epoxytrichothec-9-en-8-one
  • 3alpha-acetylvomitoxin
CAS Number(s)
  • 50722-38-8
InChIKey ADFIQZBYNGPCGY-HTJQZXIKSA-N
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