ChemSpider 2D Image | (2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(18-methylicosanoyl)oxy]propyl (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxy-7,9,11,13-icosatetraenoate | C47H85O13P

(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(18-methylicosanoyl)oxy]propyl (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxy-7,9,11,13-icosatetraenoate

  • Molecular FormulaC47H85O13P
  • Average mass889.144 Da
  • Monoisotopic mass888.572754 Da
  • ChemSpider ID117225440

  • 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-[(18-methylicosanoyl)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-[(18-methylicosanoyl)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-[(18-méthylicosanoyl)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-[(18-methyl-1-oxoeicosyl)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: 921.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 152.2±6.0 kJ/mol
Flash Point: 511.4±37.1 °C
Index of Refraction: 1.512
Molar Refractivity: 242.9±0.3 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 44
#Rule of 5 Violations: 4
ACD/LogP: 10.68
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 638.80
ACD/KOC (pH 5.5): 376.62
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 540.29
ACD/KOC (pH 7.4): 318.54
Polar Surface Area: 219 Å2
Polarizability: 96.3±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 809.9±3.0 cm3

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