(3S,9S,12S)-12-Isopropyl-3-Methyl-6-Methylene-9-(3-Phenylpropyl)-1-Oxa-4,7,10-Triazacyclododecane-2,5,8,11-Tetrone

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Formula C22H29N3O5
IUPAC Name (3s,9s,12s)-12-isopropyl-3-methyl-6-methylene-9-(3-phenylpropyl)-1-oxa-4,7,10-triazacyclododecane-2,5,8,11-tetrone
Molecular Mass 415.483 g·mol−1
Heat of Formation -836.6 ± 16.7 kJ·mol−1
Dipole Moment 6.28 ± 1.08 D
Volume 514.43 Å 3
Surface Area 415.98 Å 2
HOMO Energy -9.60 ± 0.55 eV
LUMO Energy -0.14 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,9s,12s)-12-isopropyl-3-methyl-6-methylene-9-(3-phenylpropyl)-1-oxa-4,7,10-triazacyclododecane-2,5,8,11-diquinone
  • (3s,9s,12s)-3-methyl-6-methylidene-9-(3-phenylpropyl)-12-propan-2-yl-1-oxa-4,7,10-triazacyclododecane-2,5,8,11-tetrone
  • am toxin ii
  • l-alanine, n-(2,3-didehydro-n-(n-(2-hydroxy-3-methyl-1-oxobutyl)-5-phenyl-l-norvalyl)alanyl)-, kappa-lactone, (s)-
CAS Number(s)
  • 56072-96-9
InChIKey STNGYOBVEDNUSB-SZMVWBNQSA-N
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