(3S,6S,9S,12S)-9-Benzyl-3-(4-Hydroxybenzyl)-6-Isobutyl-4,10,12-Trimethyl-3,4,6,7,9,10,12,13-Octahydro-1,4,7,10,13-Benzopentaazacyclohexadecine-2,5,8,11,14(1H)-Pentone

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Properties Simple | Detailed

Formula C36H43N5O6
IUPAC Name (4s,7s,10s,13s)-7-benzyl-13-[(4-hydroxyphenyl)methyl]-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 641.757 g·mol−1
Heat of Formation -929.9 ± 16.7 kJ·mol−1
Dipole Moment 5.29 ± 1.08 D
Volume 779.16 Å 3
Surface Area 566.42 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy -0.08 ± eV
Point Group Symmetry C1
Synonyms
  • (4s,7s,10s,13s)-10-(benzyl)-4-(4-hydroxybenzyl)-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)-4-[(4-hydroxyphenyl)methyl]-5,11,13-trimethyl-7-(2-methylpropyl)-10-(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)-4-[(4-hydroxyphenyl)methyl]-7-isobutyl-5,11,13-trimethyl-10-(phenylmethyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone
  • megxm0_000369
InChIKey UPNQAUFZWGKHGZ-IAURBROLSA-N
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