3-{[(5R,6R)-5-Benzyl-6-Hydroxy-2,4-Bis(4-Hydroxybenzyl)-3-Oxo-1,2,4-Triazepan-1-Yl]Sulfonyl}Benzonitrile

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Formula C32H30N4O6S
IUPAC Name 3-[[(1r,5r,6r)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepan-1-yl]sulfonyl]benzonitrile
Molecular Mass 598.669 g·mol−1
Heat of Formation -469.8 ± 16.7 kJ·mol−1
Dipole Moment 7.05 ± 1.08 D
Volume 688.2 Å 3
Surface Area 506.3 Å 2
HOMO Energy -9.01 ± 0.55 eV
LUMO Energy 1.56 ± eV
Point Group Symmetry C1
Synonyms
  • 3-({5-benzyl-6-hydroxy-2,4-bis-(4-hydroxy-benzyl)-3-oxo-[1,2,4]-triazepane-1-sulfonyl)-benzonitrile
  • 3-[[(5r,6r)-5-(benzyl)-6-hydroxy-2,4-bis(4-hydroxybenzyl)-3-keto-1,2,4-triazepan-1-yl]sulfonyl]benzonitrile
  • 3-[[(5r,6r)-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-5-(phenylmethyl)-1,2,4-triazepan-1-yl]sulfonyl]benzonitrile
  • bh0
InChIKey UYUWNNRWESUYOB-FIRIVFDPSA-N
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