ChemSpider 2D Image | N-[(2S,5S)-9-[(3R)-3,7-Dimethyl-1,6-octadien-3-yl]-5-(hydroxymethyl)-2-isopropyl-1-methyl-3,7-dioxo-2,3,4,5,6,7-hexahydro-1H-1,4-benzodiazonin-8-yl]formamide | C27H39N3O4

N-[(2S,5S)-9-[(3R)-3,7-Dimethyl-1,6-octadien-3-yl]-5-(hydroxymethyl)-2-isopropyl-1-methyl-3,7-dioxo-2,3,4,5,6,7-hexahydro-1H-1,4-benzodiazonin-8-yl]formamide

  • Molecular FormulaC27H39N3O4
  • Average mass469.616 Da
  • Monoisotopic mass469.294067 Da
  • ChemSpider ID35516830

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Formamide, N-[(2S,5S)-9-[(1R)-1-ethenyl-1,5-dimethyl-4-hexen-1-yl]-2,3,4,5,6,7-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-3,7-dioxo-1H-1,4-benzodiazonin-8-yl]- [ACD/Index Name]
N-[(2S,5S)-9-[(3R)-3,7-Dimethyl-1,6-octadien-3-yl]-5-(hydroxymethyl)-2-isopropyl-1-methyl-3,7-dioxo-2,3,4,5,6,7-hexahydro-1H-1,4-benzodiazonin-8-yl]formamid [German] [ACD/IUPAC Name]
N-[(2S,5S)-9-[(3R)-3,7-Dimethyl-1,6-octadien-3-yl]-5-(hydroxymethyl)-2-isopropyl-1-methyl-3,7-dioxo-2,3,4,5,6,7-hexahydro-1H-1,4-benzodiazonin-8-yl]formamide [ACD/IUPAC Name]
N-[(2S,5S)-9-[(3R)-3,7-Diméthyl-1,6-octadién-3-yl]-5-(hydroxyméthyl)-2-isopropyl-1-méthyl-3,7-dioxo-2,3,4,5,6,7-hexahydro-1H-1,4-benzodiazonin-8-yl]formamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 707.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.7±3.0 kJ/mol
Flash Point: 381.9±32.9 °C
Index of Refraction: 1.540
Molar Refractivity: 135.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 214.37
ACD/KOC (pH 5.5): 1622.73
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 214.37
ACD/KOC (pH 7.4): 1622.78
Polar Surface Area: 99 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 431.3±3.0 cm3

Click to predict properties on the Chemicalize site


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