4-{(5S,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 C35H39N2O13+
IUPAC Name [2-acetoxy-3-[(5r,11ar)-4-hydroxy-2-methoxy-3,11a-bis[(1s)-1-methylpropyl]-5-oxido-1-oxo-pyrazino[1,2-b][1,4,2]benzodioxazin-5-ium-9-yl]-4,5-dihydroxy-6-(4-hydroxyphenyl)phenyl] acetate
Molecular Mass 695.690 g·mol−1
Heat of Formation -1518.0 ± 16.7 kJ·mol−1
Dipole Moment 8.08 ± 1.08 D
Volume 775.0 Å 3
Surface Area 583.68 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy -1.02 ± eV
Point Group Symmetry C1
InChIKey KCXPCPJNZYKYRZ-OELYMAMWSA-N
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