(3α,4Beta,8α,12R)-15-Acetoxy-3,4-Dihydroxy-12,13-Epoxytrichothec-9-En-8-Yl 3-Methylbutanoate

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Formula C22H32O8
IUPAC Name (3alpha,4beta,8alpha,12r)-15-acetoxy-3,4-dihydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate
Molecular Mass 424.485 g·mol−1
Heat of Formation -1391.6 ± 16.7 kJ·mol−1
Dipole Moment 1.33 ± 1.08 D
Volume 498.98 Å 3
Surface Area 361.51 Å 2
HOMO Energy -9.49 ± 0.55 eV
LUMO Energy 0.87 ± eV
Point Group Symmetry C1
Synonyms
  • ht 2 toxin
  • ht-2 toxin
  • mycotoxin ht 2
  • t-2, toxin analog
  • toxin ht2
  • trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 15 acetate 8-(3-methylbutanoate), (3.alpha.,4a.beta.,8.alpha.)-
  • trichothec-9-ene-3.alpha.,4.beta.,8.alpha.,15-tetrol, 12,13-epoxy-, 15-acetate 8-isovalerate
  • trichothec-9-ene-3.alpha.,4.beta.,8.alpha.,15-tetrol, 12,13-epoxy-, 15-acetate, 8-isovalerate
  • trichothen-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 15-acetate 8-(3-methylbutanoate)
CAS Number(s)
  • 26934-87-2
InChIKey PNKLMTPXERFKEN-ZIOSACBISA-N
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