ChemSpider 2D Image | (2R)-1-(Heptadecanoyloxy)-3-[(hydroxy{[(1R,3S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate | C46H83O19P3

(2R)-1-(Heptadecanoyloxy)-3-[(hydroxy{[(1R,3S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate

  • Molecular FormulaC46H83O19P3
  • Average mass1033.061 Da
  • Monoisotopic mass1032.474121 Da
  • ChemSpider ID7968646

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 7 defined stereocentres

More details:

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

(2R)-1-(Heptadecanoyloxy)-3-[(hydroxy{[(1R,3S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate [ACD/IUPAC Name]
(2R)-1-(Heptadecanoyloxy)-3-[(hydroxy{[(1R,3S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-propanyl-(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoat [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatétraénoate de (2R)-1-(heptadecanoyloxy)-3-[(hydroxy{[(1R,3S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-propanyle [French] [ACD/IUPAC Name]
5,8,11,14-Eicosatetraenoic acid, (1R)-2-[[hydroxy[[(1R,3S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxoheptadecyl)oxy]methyl]ethyl ester, (5Z,8Z,11Z,14Z)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1028.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 170.3±6.0 kJ/mol
Flash Point: 576.0±37.1 °C
Index of Refraction: 1.539
Molar Refractivity: 255.7±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 43
#Rule of 5 Violations: 4
ACD/LogP: 12.69
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 8.96
ACD/KOC (pH 5.5): 4.26
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 101.4±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 816.0±5.0 cm3

Click to predict properties on the Chemicalize site


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