ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl stearate | C43H83O13P

(2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl stearate

  • Molecular FormulaC43H83O13P
  • Average mass839.085 Da
  • Monoisotopic mass838.557129 Da
  • ChemSpider ID24767666

  • defined stereocentres - 3 of 7 defined stereocentres

More details:

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

(2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl stearate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanylstearat [German] [ACD/IUPAC Name]
Octadecanoic acid, (1R)-2-[[hydroxy[[(1α,3α)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl ester [ACD/Index Name]
Stéarate de (2R)-1-[(hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
1-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)
1-Palmitoyl-2-stearoyl-sn-glycero-3-phosphoinositol
Phosphatidylinositol(16:0/18:0)
Phosphatidylinositol(34:0)
PI(16:0/18:0)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 847.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 140.0±6.0 kJ/mol
Flash Point: 466.3±37.1 °C
Index of Refraction: 1.513
Molar Refractivity: 222.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 14.22
ACD/LogD (pH 5.5): 8.40
ACD/BCF (pH 5.5): 213061.53
ACD/KOC (pH 5.5): 23949.65
ACD/LogD (pH 7.4): 8.34
ACD/BCF (pH 7.4): 184046.83
ACD/KOC (pH 7.4): 20688.19
Polar Surface Area: 219 Å2
Polarizability: 88.1±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 738.9±5.0 cm3

Click to predict properties on the Chemicalize site


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