ChemSpider 2D Image | (2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(14-methylhexadecanoyl)oxy]propyl (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxy-7,9,11,13-icosatetraenoate | C43H77O13P

(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(14-methylhexadecanoyl)oxy]propyl (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxy-7,9,11,13-icosatetraenoate

  • Molecular FormulaC43H77O13P
  • Average mass833.037 Da
  • Monoisotopic mass832.510193 Da
  • ChemSpider ID117225371

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(14-methylhexadecanoyl)oxy]propyl (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxy-7,9,11,13-icosatetraenoate [ACD/IUPAC Name]
(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(14-methylhexadecanoyl)oxy]propyl-(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxy-7,9,11,13-icosatetraenoat [German] [ACD/IUPAC Name]
(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-Trihydroxy-7,9,11,13-icosatétraénoate de (2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(14-méthylhexadecanoyl)oxy]propyle [French] [ACD/IUPAC Name]
7,9,11,13-Eicosatetraenoic acid, 5,6,15-trihydroxy-, (2R)-3-[[[(2S)-2,3-dihydroxypropoxy]hydroxyphosphinyl]oxy]-2-[(14-methyl-1-oxohexadecyl)oxy]propyl ester, (5R,6R,7E,9E,11Z,13E,15R)- [ACD/Index 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: 893.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 147.4±6.0 kJ/mol
Flash Point: 493.9±37.1 °C
Index of Refraction: 1.515
Molar Refractivity: 224.4±0.3 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 8.55
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 17.33
ACD/KOC (pH 5.5): 28.48
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 14.65
ACD/KOC (pH 7.4): 24.09
Polar Surface Area: 219 Å2
Polarizability: 88.9±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 743.9±3.0 cm3

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