(5R,6R)-5-Benzyl-6-Hydroxy-2,4-Bis(4-Hydroxy-3-Methoxybenzyl)-1-[3-(4-Hydroxyphenyl)Propanoyl]-1,2,4-Triazepan-3-One

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Properties Simple | Detailed

Formula C36H39N3O8
IUPAC Name (5r,6r)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]-1-[3-(4-hydroxyphenyl)propanoyl]-1,2,4-triazepan-3-one
Molecular Mass 641.710 g·mol−1
Heat of Formation -1008.4 ± 16.7 kJ·mol−1
Dipole Moment 6.64 ± 1.08 D
Volume 751.87 Å 3
Surface Area 523.15 Å 2
HOMO Energy -8.70 ± 0.55 eV
LUMO Energy 2.65 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,6r)-5-(benzyl)-6-hydroxy-2,4-bis(4-hydroxy-3-methoxy-benzyl)-1-[3-(4-hydroxyphenyl)propanoyl]-1,2,4-triazepan-3-one
  • (5r,6r)-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]-1-[3-(4-hydroxyphenyl)propanoyl]-5-(phenylmethyl)-1,2,4-triazepan-3-one
  • (5r,6r)-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1-[3-(4-hydroxyphenyl)-1-oxopropyl]-5-(phenylmethyl)-1,2,4-triazepan-3-one
  • 3h-1,2,4-triazepin-3-one, hexahydro-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1-[3-(4-hydroxyphenyl)-1-oxopropyl]-5-(phenylmethyl)-, (5r,6r)-
  • aau
InChIKey LSKQYQOZDSRURR-QLWXXVCSSA-N
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