ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (10E,12Z)-9-oxo-10,12-octadecadienoate | C43H77O14P

(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (10E,12Z)-9-oxo-10,12-octadecadienoate

  • Molecular FormulaC43H77O14P
  • Average mass849.037 Da
  • Monoisotopic mass848.505066 Da
  • ChemSpider ID117229645

  • 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

(10E,12Z)-9-Oxo-10,12-octadécadiénoate de (2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (10E,12Z)-9-oxo-10,12-octadecadienoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl-(10E,12Z)-9-oxo-10,12-octadecadienoat [German] [ACD/IUPAC Name]
10,12-Octadecadienoic acid, 9-oxo-, (1R)-2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl ester, (10E,12 Z)- [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: 881.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.5±6.0 kJ/mol
Flash Point: 486.7±37.1 °C
Index of Refraction: 1.527
Molar Refractivity: 222.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 4
ACD/LogP: 10.85
ACD/LogD (pH 5.5): 5.58
ACD/BCF (pH 5.5): 1539.75
ACD/KOC (pH 5.5): 702.67
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 1330.07
ACD/KOC (pH 7.4): 606.98
Polar Surface Area: 236 Å2
Polarizability: 88.0±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 722.2±5.0 cm3

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