ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl (10E,12E,15E)-9-hydroxy-10,12,15-octadecatrienoate | C43H77O14P

(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl (10E,12E,15E)-9-hydroxy-10,12,15-octadecatrienoate

  • Molecular FormulaC43H77O14P
  • Average mass849.037 Da
  • Monoisotopic mass848.505066 Da
  • ChemSpider ID117229684

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(10E,12E,15E)-9-Hydroxy-10,12,15-octadécatriénoate de (2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyle [French] [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl (10E,12E,15E)-9-hydroxy-10,12,15-octadecatrienoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl-(10E,12E,15E)-9-hydroxy-10,12,15-octadecatrienoat [German] [ACD/IUPAC Name]
10,12,15-Octadecatrienoic acid, 9-hydroxy-, (2R)-3-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-2-[(1-oxohexadecyl)oxy]propyl ester, (10E,1 2E,15E)- [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: 892.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 147.2±6.0 kJ/mol
Flash Point: 493.3±37.1 °C
Index of Refraction: 1.536
Molar Refractivity: 223.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 4
ACD/LogP: 10.81
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 204.99
ACD/KOC (pH 5.5): 165.93
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 177.08
ACD/KOC (pH 7.4): 143.34
Polar Surface Area: 240 Å2
Polarizability: 88.5±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 716.6±5.0 cm3

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