ChemSpider 2D Image | (2R)-1-(Dodecanoyloxy)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl icosanoate | C41H79O13P

(2R)-1-(Dodecanoyloxy)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl icosanoate

  • Molecular FormulaC41H79O13P
  • Average mass811.032 Da
  • Monoisotopic mass810.525818 Da
  • ChemSpider ID113378748

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R)-1-(Dodecanoyloxy)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl icosanoate [ACD/IUPAC Name]
(2R)-1-(Dodecanoyloxy)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl-icosanoat [German] [ACD/IUPAC Name]
Eicosanoic acid, (1R)-2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxododecyl)oxy]methyl]ethyl ester [ACD/Index Name]
Icosanoate de (2R)-1-(dodecanoyloxy)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyle [French] [ACD/IUPAC Name]
1-dodecanoyl-2-eicosanoyl-glycero-3-phospho-(1'-myo-inositol)
PI(12:0/20:0)
PI(12:0_20:0)
PI(32:0)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 831.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 137.5±6.0 kJ/mol
Flash Point: 456.6±37.1 °C
Index of Refraction: 1.514
Molar Refractivity: 212.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 4
ACD/LogP: 13.16
ACD/LogD (pH 5.5): 7.66
ACD/BCF (pH 5.5): 58810.57
ACD/KOC (pH 5.5): 9530.97
ACD/LogD (pH 7.4): 7.60
ACD/BCF (pH 7.4): 50801.76
ACD/KOC (pH 7.4): 8233.04
Polar Surface Area: 219 Å2
Polarizability: 84.4±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 707.0±5.0 cm3

Click to predict properties on the Chemicalize site


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