(2α,3Beta,4α,5α,6Beta,8Beta,11Beta,12R)-15-Acetoxy-3,4-Dihydroxy-12,13-Epoxytrichothec-9-En-8-Yl 3-Methylbutanoate

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Formula C22H32O8
IUPAC Name (2alpha,3beta,4alpha,5alpha,6beta,8beta,11beta,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 -1407.6 ± 16.7 kJ·mol−1
Dipole Moment 3.76 ± 1.08 D
Volume 498.47 Å 3
Surface Area 375.42 Å 2
HOMO Energy -9.96 ± 0.55 eV
LUMO Energy 0.17 ± eV
Point Group Symmetry C1
Synonyms
  • 12,13-epoxytrichothec-9-ene-3,4,8,15-tetrol 15-acetate 8-(3-methylbutanoate), (3alpha,4beta,8alpha)-
  • 12,13-epoxytrichothec-9-ene-3-alpha,4-beta,8-alpha,15-tetrol 15-acetate 8-isovalerate
  • 15-acetoxy-3,4-dihydroxy-8-(3-methylbutyryloxy)-12,13-epoxy delta9-trichothecene
  • ht-2
  • trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 15 acetate 8-(3-methylbutanoate), (3alpha,4abeta,8alpha)- (9ci)
  • trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 15-acetate 8-(3-methylbutanoate), (3alpha,4beta,8alpha)- (9ci)
  • trichothec-9-ene-3-alpha,4-beta,8-alpha,15-tetrol, 12,13-epoxy-, 15-acetate, 8-isovalerate
  • trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol, 12,13-epoxy-, 15-acetate 8-isovalerate (8ci)
InChIKey PNKLMTPXERFKEN-XKYIKQDASA-N
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