Segetalin A

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Properties Simple | Detailed

Formula C31H43N7O6
IUPAC Name (3s,9s,12s,15s,18s)-12-(2h-indol-1-ium-2-ylium-3-ylmethyl)-3,15-diisopropyl-9-methyl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
Molecular Mass 609.716 g·mol−1
Heat of Formation -1113.3 ± 16.7 kJ·mol−1
Dipole Moment 4.18 ± 1.08 D
Volume 754.01 Å 3
Surface Area 531.46 Å 2
HOMO Energy -8.28 ± 0.55 eV
LUMO Energy 0.14 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,9s,12s,15s,18s)-12-(1h-indol-3-ylmethyl)-3,15-diisopropyl-9-methyl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
  • (3s,9s,12s,15s,18s)-12-(1h-indol-3-ylmethyl)-3,15-diisopropyl-9-methyl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-triquinone
  • (3s,9s,12s,15s,18s)-12-(1h-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
InChIKey YVUZOKYOUUCVBV-WJTDBPPMSA-N
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