(3S,6S,9R,12S,19R)-9-Isobutyl-3,12-Diisopropyl-6-Methyl-19-Nonyl-1-Oxa-4,7,10,13,16-Pentaazacyclononadecane-2,5,8,11,14,17-Hexone

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Properties Simple | Detailed

Formula C33H59N5O7
IUPAC Name (3s,6s,9r,12s,19r)-9-isobutyl-3,12-diisopropyl-6-methyl-19-nonyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
Molecular Mass 637.851 g·mol−1
Heat of Formation -1755.9 ± 16.7 kJ·mol−1
Dipole Moment 7.50 ± 1.08 D
Volume 865.68 Å 3
Surface Area 568.1 Å 2
HOMO Energy -9.46 ± 0.55 eV
LUMO Energy 0.52 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,6s,9r,12s,19r)-6-methyl-9-(2-methylpropyl)-19-nonyl-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
  • (3s,6s,9r,12s,19r)-9-isobutyl-3,12-diisopropyl-6-methyl-19-nonyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
  • (3s,6s,9r,12s,19r)-9-isobutyl-3,12-diisopropyl-6-methyl-19-nonyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-triquinone
  • isariin
  • isariin (8ci)
  • isariin b
  • isariin c
  • isariin d
  • isarolide
  • l-valine, n-(n-(n-(n-(n-(3-hydroxy-1-oxododecyl)glycyl)-l-valyl)-d-leucyl)-l-alanyl)-, rho-lactone, (r)- (9ci)
CAS Number(s)
  • 10409-85-5
InChIKey KIJLRIARMCGDJZ-YSWCBTLJSA-N
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