(3S,6S,9S,13S,14Ar)-9-Benzyl-6-Ethyl-3-[(7R)-7-Hydroxy-6-Oxooctyl]-6,13-Dimethyldecahydropyrrolo[1,2-A][1,4,7,10]Tetraazacyclododecine-1,4,7,10-Tetrone

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Properties Simple | Detailed

Formula C30H44N4O6
IUPAC Name (3s,6s,9s,12r,14s)-3-benzyl-6-ethyl-9-[(7r)-7-hydroxy-6-oxo-octyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
Molecular Mass 556.694 g·mol−1
Heat of Formation -1202.1 ± 16.7 kJ·mol−1
Dipole Moment 3.48 ± 1.08 D
Volume 696.48 Å 3
Surface Area 550.91 Å 2
HOMO Energy -9.60 ± 0.55 eV
LUMO Energy 0.10 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,6s,9s,12r,14s)-3-(benzyl)-6-ethyl-9-[(7r)-7-hydroxy-6-keto-octyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-diquinone
  • (3s,6s,9s,12r,14s)-6-ethyl-9-[(7r)-7-hydroxy-6-oxo-octyl]-6,14-dimethyl-3-(phenylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
  • (3s,6s,9s,12r,14s)-6-ethyl-9-[(7r)-7-hydroxy-6-oxooctyl]-6,14-dimethyl-3-(phenylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
InChIKey NJEYLEUCEPGDMG-PBYHWFFKSA-N
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