Methyl (1R,2S,16E)-16-Ethylidene-2-(Hydroxymethyl)-4,14-Diazatetracyclo[12.2.2.0~3,11~.0~5,10~]Octadeca-3(11),5,7,9-Tetraene-2-Carboxylate

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Formula C21H26N2O3
IUPAC Name methyl (1s,2s,16z)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.0 3,11 .0 5,10 ]octadeca-3(11),5,7,9-tetraene-2-carboxylate
Molecular Mass 354.443 g·mol−1
Heat of Formation -348.6 ± 16.7 kJ·mol−1
Dipole Moment 3.88 ± 1.08 D
Volume 426.08 Å 3
Surface Area 339.26 Å 2
HOMO Energy -8.04 ± 0.55 eV
LUMO Energy 0.08 ± eV
Point Group Symmetry C1
CAS Number(s)
  • 10012-73-4
InChIKey MBXJCHZRHROMQA-ITKISHOESA-N
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