ChemSpider 2D Image | N-[(2S,3R,4E)-1,3-Dihydroxy-4-octadecen-2-yl]heptacosanamide | C45H89NO3

N-[(2S,3R,4E)-1,3-Dihydroxy-4-octadecen-2-yl]heptacosanamide

  • Molecular FormulaC45H89NO3
  • Average mass692.193 Da
  • Monoisotopic mass691.684265 Da
  • ChemSpider ID113381176

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Heptacosanamide, N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]- [ACD/Index Name]
N-[(2S,3R,4E)-1,3-Dihydroxy-4-octadecen-2-yl]heptacosanamid [German] [ACD/IUPAC Name]
N-[(2S,3R,4E)-1,3-Dihydroxy-4-octadecen-2-yl]heptacosanamide [ACD/IUPAC Name]
N-[(2S,3R,4E)-1,3-Dihydroxy-4-octadécén-2-yl]heptacosanamide [French] [ACD/IUPAC Name]
Cer(d18:1/27:0)
Cer[NS]
N-(heptacosanoyl)-sphing-4-enine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 776.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 128.9±6.0 kJ/mol
Flash Point: 423.5±32.9 °C
Index of Refraction: 1.478
Molar Refractivity: 217.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 2
ACD/LogP: 19.18
ACD/LogD (pH 5.5): 17.30
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 17.30
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 70 Å2
Polarizability: 86.1±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 766.7±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement