Cycloaspeptide E

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Properties Simple | Detailed

Formula C36H43N5O5
IUPAC Name (4s,7s,10s,13s)-7,13-dibenzyl-10-isobutyl-4,6,12-trimethyl-3,6,9,12,15-pentazabicyclo[14.4.0]icosa-1(16),17,19-triene-2,5,8,11,14-pentone
Molecular Mass 625.757 g·mol−1
Heat of Formation -734.8 ± 16.7 kJ·mol−1
Dipole Moment 4.29 ± 1.08 D
Volume 770.57 Å 3
Surface Area 554.76 Å 2
HOMO Energy -8.71 ± 0.55 eV
LUMO Energy -0.04 ± eV
Point Group Symmetry C1
Synonyms
  • (4s,7s,10s,13s)-4,10-bis(benzyl)-7-isobutyl-5,11,13-trimethyl-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone
  • (4s,7s,10s,13s)-5,11,13-trimethyl-7-(2-methylpropyl)-4,10-bis(phenylmethyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone
  • (4s,7s,10s,13s)-7-isobutyl-5,11,13-trimethyl-4,10-bis(phenylmethyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone
InChIKey RHOUSNKWOXJDCO-XTPLGNKUSA-N
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