ChemSpider 2D Image | 2-Aminoethyl (2S,3R,4E)-2-(henicosanoylamino)-3-hydroxy-4-hexadecen-1-yl hydrogen phosphate | C39H79N2O6P

2-Aminoethyl (2S,3R,4E)-2-(henicosanoylamino)-3-hydroxy-4-hexadecen-1-yl hydrogen phosphate

  • Molecular FormulaC39H79N2O6P
  • Average mass703.028 Da
  • Monoisotopic mass702.567566 Da
  • ChemSpider ID113381574

  • 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

2-Aminoethyl (2S,3R,4E)-2-(henicosanoylamino)-3-hydroxy-4-hexadecen-1-yl hydrogen phosphate [ACD/IUPAC Name]
2-Aminoethyl-(2S,3R,4E)-2-(henicosanoylamino)-3-hydroxy-4-hexadecen-1-ylhydrogenphosphat [German] [ACD/IUPAC Name]
Hydrogénophosphate de 2-aminoéthyle et de (2S,3R,4E)-2-(henicosanoylamino)-3-hydroxy-4-hexadécén-1-yle [French] [ACD/IUPAC Name]
Phosphoric acid, 2-aminoethyl (2S,3R,4E)-3-hydroxy-2-[(1-oxoheneicosyl)amino]-4-hexadecen-1-yl ester [ACD/Index Name]
CerPE(d16:1(4E)/21:0)
N-(heneicosanoyl)-hexadecasphing-4-enine-1-phosphoethanolamine
PE-Cer(d16:1/21:0)

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

Density: 1.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.486
Molar Refractivity: 203.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 3
ACD/LogP: 13.95
ACD/LogD (pH 5.5): 9.66
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 310252.94
ACD/LogD (pH 7.4): 9.57
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 251571.23
Polar Surface Area: 141 Å2
Polarizability: 80.6±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 708.2±3.0 cm3

Click to predict properties on the Chemicalize site


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