ChemSpider 2D Image | (2S,3R,4E)-2-(Dodecanoylamino)-3-hydroxy-4-octadecen-1-yl 2-(trimethylammonio)ethyl phosphate | C35H71N2O6P

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

  • Molecular FormulaC35H71N2O6P
  • Average mass646.922 Da
  • Monoisotopic mass646.504944 Da
  • ChemSpider ID24846872

  • 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-(Dodecanoylamino)-3-hydroxy-4-octadecen-1-yl 2-(trimethylammonio)ethyl phosphate [ACD/IUPAC Name]
(2S,3R,4E)-2-(Dodecanoylamino)-3-hydroxy-4-octadecen-1-yl-2-(trimethylammonio)ethylphosphat [German] [ACD/IUPAC Name]
Ethanaminium, 2-[[hydroxy[[(2S,3R,4E)-3-hydroxy-2-[(1-oxododecyl)amino]-4-octadecen-1-yl]oxy]phosphinyl]oxy]-N,N,N-trimethyl-, inner salt [ACD/Index Name]
Phosphate de (2S,3R,4E)-2-(dodecanoylamino)-3-hydroxy-4-octadécén-1-yle et de 2-(triméthylammonio)éthyle [French] [ACD/IUPAC Name]
(2-{[(2S,3R)-2-dodecanamido-3-hydroxyoctadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium
(2-{[(2S,3R,4E)-2-dodecanamido-3-hydroxyoctadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium
(2S,3R,4E)-2-(Dodecanoylamino)-3-hydroxyoctadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
12:0 SM (d18:1/12:0)
474923-21-2 [RN]
C12 Sphingomyelin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Miscellaneous

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: 32
#Rule of 5 Violations: 2
ACD/LogP: 7.40
ACD/LogD (pH 5.5): 6.69
ACD/BCF (pH 5.5): 100392.74
ACD/KOC (pH 5.5): 196028.53
ACD/LogD (pH 7.4): 6.69
ACD/BCF (pH 7.4): 100396.16
ACD/KOC (pH 7.4): 196035.20
Polar Surface Area: 118 Å2
Polarizability:
Surface Tension:
Molar Volume:

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