Methyl (1β,11β,12Alpha,15β)-15-Acetoxy-1,11,12-Trihydroxy-2,16-Dioxo-13,20-Epoxypicras-3-En-21-Oate

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Formula C23H28O11
IUPAC Name methyl (1beta,11beta,12alpha,15beta)-15-acetoxy-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
Molecular Mass 480.462 g·mol−1
Heat of Formation -1900.6 ± 16.7 kJ·mol−1
Dipole Moment 8.14 ± 1.08 D
Volume 506.36 Å 3
Surface Area 381.57 Å 2
HOMO Energy -9.76 ± 0.55 eV
LUMO Energy -0.30 ± eV
Point Group Symmetry C1
Synonyms
  • isobrucein b
  • picras-3-en-21-oic acid, 15-(acetyloxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester, (1beta,11beta,12alpha,15beta)-
CAS Number(s)
  • 53663-03-9
InChIKey WAYNIXHIORQRDI-RWLFMTGCSA-N
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