4-{(5R,11Ar)-3,11A-Di[(2S)-2-Butanyl]-4-Hydroxy-2-Methoxy-5-Oxido-1-Oxo-1,11A-Dihydro-2H-Pyrazino[1,2-B][1,4,2]Benzodioxazin-9-Yl}-4',5,6-Trihydroxy-2,3-Biphenyldiyl Diacetate

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Properties Simple | Detailed

Formula C35H20N2O13
IUPAC Name [3-[(5r,11ar)-3,11a-bis[(2s)-butan-2-yl]-4-hydroxy-2-methoxy-5-oxido-1-oxopyrazino[1,2-b][1,4,2]benzodioxazin-5-ium-9-yl]-2-acetyloxy-4,5-dihydroxy-6-(4-hydroxyphenyl)phenyl] acetate
Molecular Mass 676.539 g·mol−1
Heat of Formation 2464.0 ± 16.7 kJ·mol−1
Dipole Moment 3.65 ± 1.08 D
Volume 635.57 Å 3
Surface Area 527.5 Å 2
HOMO Energy -9.28 ± 0.55 eV
LUMO Energy -3.40 ± eV
Point Group Symmetry C1
InChIKey KCXPCPJNZYKYRZ-ROQOEKTBSA-N
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