(3S,6S,9S,16S,21As)-3-[(2S)-2-Butanyl]-16-Isobutyl-6-Isopropyl-5,8,9-Trimethyldodecahydropyrrolo[1,2-D][1,4,7,10,13,16]Oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-Hexone

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Formula C30H51N5O7
IUPAC Name (3s,10s,13s,16s,19s)-3-isobutyl-13-isopropyl-10,11,14-trimethyl-16-[(1s)-1-methylpropyl]-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
Molecular Mass 593.755 g·mol−1
Heat of Formation -1558.7 ± 16.7 kJ·mol−1
Dipole Moment 1.78 ± 1.08 D
Volume 753.62 Å 3
Surface Area 522.14 Å 2
HOMO Energy -9.03 ± 0.55 eV
LUMO Energy 0.86 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,10s,13s,16s,19s)-16-[(2s)-butan-2-yl]-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
  • (3s,10s,13s,16s,19s)-3-isobutyl-13-isopropyl-10,11,14-trimethyl-16-sec-butyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
  • (3s,10s,13s,16s,19s)-3-isobutyl-13-isopropyl-10,11,14-trimethyl-16-sec-butyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-triquinone
InChIKey GNBHVMBELHWUIF-BKWLFHPQSA-N
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