(1β,11β,12Alpha,15β)-1,11,12-Trihydroxy-2,16-Dioxo-13,20-Epoxypicras-3-En-15-Yl (2R)-2-Methylbutanoate

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Formula C24H16O9
IUPAC Name (1beta,11beta,12alpha,15beta)-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-15-yl (2r)-2-methylbutanoate
Molecular Mass 448.378 g·mol−1
Heat of Formation -1645.4 ± 16.7 kJ·mol−1
Dipole Moment 6.83 ± 1.08 D
Volume 542.4 Å 3
Surface Area 407.81 Å 2
HOMO Energy -9.68 ± 0.55 eV
LUMO Energy 2.77 ± eV
Point Group Symmetry C1
Synonyms
  • picras-3-ene-2,16-dione, 13,20-epoxy-1,11,12-trihydroxy-15-[(2r)-2-methyl-1-oxobutoxy]-,[1.beta.,11.beta.,12.alpha.,15.beta.,]
  • simalikilactone d
CAS Number(s)
  • 35321-80-3
InChIKey OKIKYYZNNZCZRX-UWGUCYGSSA-N
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