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

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Properties Simple | Detailed

Formula C28H36O11
IUPAC Name methyl (11beta,12alpha,15beta)-15-{[(2e)-3,4-dimethyl-2-pentenoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
Molecular Mass 548.579 g·mol−1
Heat of Formation -1945.2 ± 16.7 kJ·mol−1
Dipole Moment 8.32 ± 1.08 D
Volume 606.21 Å 3
Surface Area 458.89 Å 2
HOMO Energy -9.12 ± 0.55 eV
LUMO Energy -0.28 ± eV
Point Group Symmetry C1
Synonyms
  • bruceantin
CAS Number(s)
  • 41451-75-6
InChIKey IRQXZTBHNKVIRL-GOTQHHPNSA-N
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Elements H C O