ChemSpider 2D Image | 1-Pyruvoyl-L-prolyl-N-[(2S,5S,7S,11S,12R,15S,16S,19S,22aS)-12-[(2S)-2-butanyl]-11-hydroxy-2-isobutyl-7-isopropyl-19-(4-methoxybenzyl)-5,16,20-trimethyl-1,4,6,9,14,18,22-heptaoxotetracosahydro-1H-pyrro
lo[1,2-i][1,6,9,13,20]oxatetraazacyclotetracosin-15-yl]-N~2~-methyl-D-leucinamide | C59H91N7O14

1-Pyruvoyl-L-prolyl-N-[(2S,5S,7S,11S,12R,15S,16S,19S,22aS)-12-[(2S)-2-butanyl]-11-hydroxy-2-isobutyl-7-isopropyl-19-(4-methoxybenzyl)-5,16,20-trimethyl-1,4,6,9,14,18,22-heptaoxotetracosahydro-1H-pyrro lo[1,2-i][1,6,9,13,20]oxatetraazacyclotetracosin-15-yl]-N2-methyl-D-leucinamide

  • Molecular FormulaC59H91N7O14
  • Average mass1122.392 Da
  • Monoisotopic mass1121.662354 Da
  • ChemSpider ID26001665
  • defined stereocentres - 12 of 12 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Pyruvoyl-L-prolyl-N-[(2S,5S,7S,11S,12R,15S,16S,19S,22aS)-12-[(2S)-2-butanyl]-11-hydroxy-2-isobutyl-7-isopropyl-19-(4-methoxybenzyl)-5,16,20-trimethyl-1,4,6,9,14,18,22-heptaoxotetracosahydro-1H-pyrro ;lo[1,2-i][1,6,9,13,20]oxatetraazacyclotetracosin-15-yl]-N2-methyl-D-leucinamid [German] [ACD/IUPAC Name]
1-Pyruvoyl-L-prolyl-N-[(2S,5S,7S,11S,12R,15S,16S,19S,22aS)-12-[(2S)-2-butanyl]-11-hydroxy-2-isobutyl-7-isopropyl-19-(4-methoxybenzyl)-5,16,20-trimethyl-1,4,6,9,14,18,22-heptaoxotetracosahydro-1H-pyrro ;lo[1,2-i][1,6,9,13,20]oxatetraazacyclotetracosin-15-yl]-N2-methyl-D-leucinamide [ACD/IUPAC Name]
1-Pyruvoyl-L-prolyl-N-[(2S,5S,7S,11S,12R,15S,16S,19S,22aS)-12-[(2S)-2-butanyl]-11-hydroxy-2-isobutyl-7-isopropyl-19-(4-méthoxybenzyl)-5,16,20-triméthyl-1,4,6,9,14,18,22-heptaoxotétracosahydro-1H-pyrro ;lo[1,2-i][1,6,9,13,20]oxatétraazacyclotétracosin-15-yl]-N2-méthyl-D-leucinamide [French] [ACD/IUPAC Name]
Aplidine [Trade name]
D-Leucinamide, 1-(1,2-dioxopropyl)-L-prolyl-N2-methyl-N-[(2S,5S,7S,11S,12R,15S,16S,19S,22aS)-tetracosahydro-11-hydroxy-19-[(4-methoxyphenyl)methyl]-5,16,20-trimethyl-7-(1-methylethyl)-12-[(1S)-1-met hylpropyl]-2-(2-methylpropyl)-1,4,6,9,14,18,22-heptaoxo-1H-pyrrolo[1,2-i][1,6,9,13,20]oxatetraazacyclotetracosin-15-yl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.565
Molar Refractivity: 298.5±0.4 cm3
#H bond acceptors: 21
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.18
ACD/KOC (pH 5.5): 111.58
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.41
ACD/KOC (pH 7.4): 116.40
Polar Surface Area: 276 Å2
Polarizability: 118.3±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 916.6±5.0 cm3

Click to predict properties on the Chemicalize site





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