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

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Properties Simple | Detailed

Formula C22H14O11
IUPAC Name methyl (11beta,12alpha,13beta,15beta)-15-{[(2e)-3,4-dimethyl-2-pentenoyl]oxy}-2,11,12-trihydroxy-1,16-dioxo-13,20-epoxypicras-2-en-21-oate
Molecular Mass 454.340 g·mol−1
Heat of Formation -1877.6 ± 16.7 kJ·mol−1
Dipole Moment 3.08 ± 1.08 D
Volume 616.48 Å 3
Surface Area 473.4 Å 2
HOMO Energy -9.65 ± 0.55 eV
LUMO Energy -0.20 ± eV
Point Group Symmetry C1
Synonyms
  • picras-2-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-2,11,12-trihydroxy-1,16-dioxo-, methyl ester, (11beta,12alpha,15beta(e))-
CAS Number(s)
  • 101910-72-9
InChIKey PCKQDAAUYVCTJJ-XYGKKIDYSA-N
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