ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z)-9-octadecenoyloxy]propyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate | C47H81O13P

(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z)-9-octadecenoyloxy]propyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate

  • Molecular FormulaC47H81O13P
  • Average mass885.112 Da
  • Monoisotopic mass884.541504 Da
  • ChemSpider ID113378441

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 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-[(9Z)-9-octadecenoyloxy]propyl (5Z,8Z,11Z,14Z)-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-[(9Z)-9-octadecenoyloxy]propyl-(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoat [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-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-[(9Z)-9-octadecenoyloxy]propyle [French] [ACD/IUPAC Name]
5,8,11,14-Eicosatetraenoic acid, (2R)-3-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-2-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]propyl ester, (5Z, 8Z,11Z,14Z)- [ACD/Index Name]
1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-(9Z-octadecenoyl)-glycero-3-phospho-(1'-myo-inositol)
PI(18:1_20:4)
PI(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))
PI(38:5)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 901.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 148.8±6.0 kJ/mol
Flash Point: 499.0±37.1 °C
Index of Refraction: 1.537
Molar Refractivity: 240.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 39
#Rule of 5 Violations: 4
ACD/LogP: 13.55
ACD/LogD (pH 5.5): 6.66
ACD/BCF (pH 5.5): 10213.35
ACD/KOC (pH 5.5): 2722.25
ACD/LogD (pH 7.4): 6.60
ACD/BCF (pH 7.4): 8822.74
ACD/KOC (pH 7.4): 2351.60
Polar Surface Area: 219 Å2
Polarizability: 95.2±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 769.4±5.0 cm3

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