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Search term: 78442596 (Found by CSID)
ChemSpider 2D Image | N-[(3S,6S,9R,12R,15S,18S,21S,22R)-15-Benzyl-6,9,12-triisobutyl-3,18,22-trimethyl-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-4-methylpentanamide | C43H69N7O9

N-[(3S,6S,9R,12R,15S,18S,21S,22R)-15-Benzyl-6,9,12-triisobutyl-3,18,22-trimethyl-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-4-methylpentanamide

  • Molecular FormulaC43H69N7O9
  • Average mass828.049 Da
  • Monoisotopic mass827.515686 Da
  • ChemSpider ID78442596

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

N-[(3S,6S,9R,12R,15S,18S,21S,22R)-15-Benzyl-6,9,12-triisobutyl-3,18,22-trimethyl-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-4-methylpentanamid [German] [ACD/IUPAC Name]
N-[(3S,6S,9R,12R,15S,18S,21S,22R)-15-Benzyl-6,9,12-triisobutyl-3,18,22-trimethyl-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-4-methylpentanamide [ACD/IUPAC Name]
N-[(3S,6S,9R,12R,15S,18S,21S,22R)-15-Benzyl-6,9,12-triisobutyl-3,18,22-triméthyl-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-4-méthylpentanamide [French] [ACD/IUPAC Name]
Pentanamide, 4-methyl-N-[(3S,6S,9R,12R,15S,18S,21S,22R)-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(phenylmethyl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocos-21-yl]- [ACD/Index Name]
Taxlllaid D

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 1153.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 170.9±3.0 kJ/mol
Flash Point: 651.4±34.3 °C
Index of Refraction: 1.544
Molar Refractivity: 224.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.55
ACD/KOC (pH 5.5): 483.67
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.55
ACD/KOC (pH 7.4): 483.67
Polar Surface Area: 230 Å2
Polarizability: 88.8±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 709.7±5.0 cm3

Click to predict properties on the Chemicalize site


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