(3β,4Alpha,8Alpha)-3,4,8-Trihydroxy-12,13-Epoxytrichothec-9-En-15-Yl Acetate

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Formula C17H24O7
IUPAC Name [(1s,2r,4s,7r,9r,10r,11s,12s)-4,10,11-trihydroxy-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
Molecular Mass 340.368 g·mol−1
Heat of Formation -1159.4 ± 16.7 kJ·mol−1
Dipole Moment 2.27 ± 1.08 D
Volume 383.98 Å 3
Surface Area 303.88 Å 2
HOMO Energy -9.99 ± 0.55 eV
LUMO Energy 0.42 ± eV
Point Group Symmetry C1
Synonyms
  • 15-acetyl-3-alpha,4-beta,8-alpha-trihydroxy-12,13-epoxytrichothec-9-ene
  • 4-deacetylneosolaniol
  • 4-desacetylneosolaniol
  • tmr 1
  • trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 15-acetate, (3-alpha,4-beta,8-alpha)-
CAS Number(s)
  • 74833-39-9
  • 97373-16-5
InChIKey FCLYQYOJLQDQNA-BNWDXEGFSA-N
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