ChemSpider 2D Image | (2R)-2-{[(5R,6Z,8E,10E,12S,14Z)-5,12-Dihydroxy-6,8,10,14-icosatetraenoyl]oxy}-3-(phosphonooxy)propyl henicosanoate | C44H79O10P

(2R)-2-{[(5R,6Z,8E,10E,12S,14Z)-5,12-Dihydroxy-6,8,10,14-icosatetraenoyl]oxy}-3-(phosphonooxy)propyl henicosanoate

  • Molecular FormulaC44H79O10P
  • Average mass799.066 Da
  • Monoisotopic mass798.541077 Da
  • ChemSpider ID117221111

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R)-2-{[(5R,6Z,8E,10E,12S,14Z)-5,12-Dihydroxy-6,8,10,14-icosatetraenoyl]oxy}-3-(phosphonooxy)propyl henicosanoate [ACD/IUPAC Name]
(2R)-2-{[(5R,6Z,8E,10E,12S,14Z)-5,12-Dihydroxy-6,8,10,14-icosatetraenoyl]oxy}-3-(phosphonooxy)propyl-henicosanoat [German] [ACD/IUPAC Name]
Heneicosanoic acid, (2R)-2-[[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxy-1-oxo-6,8,10,14-eicosatetraen-1-yl]oxy]-3-(phosphonooxy)propyl ester [ACD/Index Name]
Hénicosanoate de (2R)-2-{[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxy-6,8,10,14-icosatetraenoyl]oxy}-3-(phosphonooxy)propyle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 846.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 139.9±6.0 kJ/mol
Flash Point: 465.9±37.1 °C
Index of Refraction: 1.504
Molar Refractivity: 224.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 3
ACD/LogP: 13.23
ACD/LogD (pH 5.5): 8.15
ACD/BCF (pH 5.5): 142186.78
ACD/KOC (pH 5.5): 18742.61
ACD/LogD (pH 7.4): 7.22
ACD/BCF (pH 7.4): 16731.51
ACD/KOC (pH 7.4): 2205.49
Polar Surface Area: 170 Å2
Polarizability: 88.9±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 757.9±3.0 cm3

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