ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl (5Z,8Z,11Z,14Z,16S)-16-hydroxy-5,8,11,14-icosatetraenoate | C47H83O14P

(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl (5Z,8Z,11Z,14Z,16S)-16-hydroxy-5,8,11,14-icosatetraenoate

  • Molecular FormulaC47H83O14P
  • Average mass903.127 Da
  • Monoisotopic mass902.552063 Da
  • ChemSpider ID117229922

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl (5Z,8Z,11Z,14Z,16S)-16-hydroxy-5,8,11,14-icosatetraenoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl-(5Z,8Z,11Z,14Z,16S)-16-hydroxy-5,8,11,14-icosatetraenoat [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z,16S)-16-Hydroxy-5,8,11,14-icosatétraénoate de (2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyle [French] [ACD/IUPAC Name]
5,8,11,14-Eicosatetraenoic acid, 16-hydroxy-, (2R)-3-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-2-[(1-oxooctadecyl)oxy]propyl ester, (5Z, 8Z,11Z,14Z,16S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 928.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 153.2±6.0 kJ/mol
Flash Point: 515.0±37.1 °C
Index of Refraction: 1.537
Molar Refractivity: 241.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 12.29
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 2830.64
ACD/KOC (pH 5.5): 1086.50
ACD/LogD (pH 7.4): 5.87
ACD/BCF (pH 7.4): 2445.23
ACD/KOC (pH 7.4): 938.57
Polar Surface Area: 240 Å2
Polarizability: 95.9±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 773.8±5.0 cm3

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