ChemSpider 2D Image | (2S,3R,4E)-2-(Heptadecanoylamino)-3-hydroxy-4-heptadecen-1-yl 2-(trimethylammonio)ethyl phosphate | C39H79N2O6P

(2S,3R,4E)-2-(Heptadecanoylamino)-3-hydroxy-4-heptadecen-1-yl 2-(trimethylammonio)ethyl phosphate

  • Molecular FormulaC39H79N2O6P
  • Average mass703.028 Da
  • Monoisotopic mass702.567566 Da
  • ChemSpider ID113381515

  • 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

(2S,3R,4E)-2-(Heptadecanoylamino)-3-hydroxy-4-heptadecen-1-yl 2-(trimethylammonio)ethyl phosphate [ACD/IUPAC Name]
(2S,3R,4E)-2-(Heptadecanoylamino)-3-hydroxy-4-heptadecen-1-yl-2-(trimethylammonio)ethylphosphat [German] [ACD/IUPAC Name]
Ethanaminium, 2-[[hydroxy[[(2S,3R,4E)-3-hydroxy-2-[(1-oxoheptadecyl)amino]-4-heptadecen-1-yl]oxy]phosphinyl]oxy]-N,N,N-trimethyl-, inner salt [ACD/Index Name]
Phosphate de (2S,3R,4E)-2-(heptadecanoylamino)-3-hydroxy-4-heptadécén-1-yle et de 2-(triméthylammonio)éthyle [French] [ACD/IUPAC Name]
N-(heptadecanoyl)-heptadecasphing-4-enine-1-phosphocholine
SM(d17:1/17:0)

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 36
#Rule of 5 Violations: 2
ACD/LogP: 9.53
ACD/LogD (pH 5.5): 8.32
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1512074.00
ACD/LogD (pH 7.4): 8.32
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1512125.50
Polar Surface Area: 118 Å2
Polarizability:
Surface Tension:
Molar Volume:

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