ChemSpider 2D Image | (2R,3S,4E)-2-[(4Z)-4-Docosenoylamino]-3-hydroxy-4-octadecen-1-yl 2-(trimethylammonio)ethyl phosphate | C45H89N2O6P

(2R,3S,4E)-2-[(4Z)-4-Docosenoylamino]-3-hydroxy-4-octadecen-1-yl 2-(trimethylammonio)ethyl phosphate

  • Molecular FormulaC45H89N2O6P
  • Average mass785.172 Da
  • Monoisotopic mass784.645813 Da
  • ChemSpider ID24608392

  • 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

(2R,3S,4E)-2-[(4Z)-4-Docosenoylamino]-3-hydroxy-4-octadecen-1-yl 2-(trimethylammonio)ethyl phosphate [ACD/IUPAC Name]
(2R,3S,4E)-2-[(4Z)-4-Docosenoylamino]-3-hydroxy-4-octadecen-1-yl-2-(trimethylammonio)ethylphosphat [German] [ACD/IUPAC Name]
Ethanaminium, 2-[[hydroxy[[(2R,3S,4E)-3-hydroxy-2-[[(4Z)-1-oxo-4-docosen-1-yl]amino]-4-octadecen-1-yl]oxy]phosphinyl]oxy]-N,N,N-trimethyl-, inner salt [ACD/Index Name]
Phosphate de (2R,3S,4E)-2-[(4Z)-4-docosenoylamino]-3-hydroxy-4-octadécén-1-yle et de 2-(triméthylammonio)éthyle [French] [ACD/IUPAC Name]
Sphingomyelin d18:1-C22:1

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: 41
#Rule of 5 Violations: 2
ACD/LogP: 12.39
ACD/LogD (pH 5.5): 10.56
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.56
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 118 Å2
Polarizability:
Surface Tension:
Molar Volume:

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