Methyl (1β,11β,12Alpha,13β,15β)-15-{[(2E)-4-Acetoxy-3,4-Dimethyl-2-Pentenoyl]Oxy}-1,11,12-Trihydroxy-2,16-Dioxo-13,20-Epoxypicrasan-21-Oate

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Formula C30H40O13
IUPAC Name methyl (1beta,11beta,12alpha,13beta,15beta)-15-{[(2e)-4-acetoxy-3,4-dimethyl-2-pentenoyl]oxy}-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicrasan-21-oate
Molecular Mass 608.631 g·mol−1
Heat of Formation -2385.7 ± 16.7 kJ·mol−1
Dipole Moment 3.70 ± 1.08 D
Volume 676.08 Å 3
Surface Area 489.2 Å 2
HOMO Energy -9.81 ± 0.55 eV
LUMO Energy -0.28 ± eV
Point Group Symmetry C1
Synonyms
  • bruceanol g
  • methyl (1beta,11beta,12alpha,15beta(e))-15-((4-(acetyloxy)-3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxopicrasan-21-oate
  • picrasan-21-oic acid, 15-((4-(acetyloxy)-3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester, (1beta,11beta,12alpha,15beta(e))-
CAS Number(s)
  • 168301-20-0
InChIKey LNFLSPAGUXRAML-GLQLFLDVSA-N
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