ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]-2-propanyl icosanoate | C47H85O13P

(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]-2-propanyl icosanoate

  • Molecular FormulaC47H85O13P
  • Average mass889.144 Da
  • Monoisotopic mass888.572754 Da
  • ChemSpider ID113378224

  • 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)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]-2-propanyl icosanoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]-2-propanyl-icosanoat [German] [ACD/IUPAC Name]
Eicosanoic acid, (1R)-2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[[(9Z,12Z,15Z)-1-oxo-9,12,15-octadecatrien-1-yl]oxy]methyl]ethyl es ter [ACD/Index Name]
Icosanoate de (2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z,15Z)-9,12,15-octadecatrienoyloxy]-2-propanyle [French] [ACD/IUPAC Name]
1-(9Z,12Z,15Z-octadecatrienoyl)-2-eicosanoyl-glycero-3-phospho-(1'-myo-inositol)
PI(18:3(9Z,12Z,15Z)/20:0)
PI(18:3_20:0)
PI(38:3)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 888.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.6±6.0 kJ/mol
Flash Point: 490.9±37.1 °C
Index of Refraction: 1.526
Molar Refractivity: 240.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 4
ACD/LogP: 14.63
ACD/LogD (pH 5.5): 8.19
ACD/BCF (pH 5.5): 147662.11
ACD/KOC (pH 5.5): 18421.26
ACD/LogD (pH 7.4): 8.13
ACD/BCF (pH 7.4): 127553.50
ACD/KOC (pH 7.4): 15912.66
Polar Surface Area: 219 Å2
Polarizability: 95.3±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 782.8±5.0 cm3

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