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

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Properties Simple | Detailed

Formula C28H28O12
IUPAC Name methyl (11beta,12alpha,15beta)-3,11,12-trihydroxy-15-{[(2z)-4-hydroxy-3,4-dimethyl-2-pentenoyl]oxy}-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
Molecular Mass 556.515 g·mol−1
Heat of Formation -2112.3 ± 16.7 kJ·mol−1
Dipole Moment 6.67 ± 1.08 D
Volume 628.17 Å 3
Surface Area 460.62 Å 2
HOMO Energy -9.17 ± 0.55 eV
LUMO Energy -0.36 ± eV
Point Group Symmetry C1
InChIKey KCVFVYXSNLKEHU-GCYJJSSNSA-N
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Elements H C O