(3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-Hexaisopropyl-4,10,16-Trimethyl-1,7,13-Trioxa-4,10,16-Triazacyclooctadecane-2,5,8,11,14,17-Hexone

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Properties Simple | Detailed

Formula C33H31N3O9
IUPAC Name [(1r)-1-[[(e)-but-2-enyl]-(2-oxovinyl)carbamoyl]but-3-ynyl] (e)-pent-2-en-4-ynoate; [(1r)-1-carbonisocyanidoylbut-3-ynyl] (2s)-2-[(5r)-4-oxo-5-prop-2-ynyl-oxazol-3-yl]pent-4-ynoate
Molecular Mass 613.614 g·mol−1
Heat of Formation -1977.5 ± 16.7 kJ·mol−1
Dipole Moment 4.34 ± 1.08 D
Volume 838.92 Å 3
Surface Area 572.59 Å 2
HOMO Energy -9.26 ± 0.55 eV
LUMO Energy 0.27 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,6r,9s,12r,15s,18r)-3,6,9,12,15,18-hexaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-triquinone
  • (3s,6r,9s,12r,15s,18r)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
  • 2,8,14-triaza-3,6,9,12,15,18-hexakis(methylethyl)-2,8,14-trimethyl-5,11,17-trioxacyclooctadecane-1,4,7,10,13,16-hexaone
  • 3-n-methylvaline enniatin
  • acon0_000434
  • acon1_001415
  • megxm0_000284
CAS Number(s)
  • 917-13-5
InChIKey MIZMDSVSLSIMSC-VYLWARHZSA-N
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