ChemSpider 2D Image | 1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl (4Z,7Z)-4,7-octadecadienoate | C45H83O13P

1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl (4Z,7Z)-4,7-octadecadienoate

  • Molecular FormulaC45H83O13P
  • Average mass863.107 Da
  • Monoisotopic mass862.557129 Da
  • ChemSpider ID24608351
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres


More details:






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

(4Z,7Z)-4,7-Octadécadiénoate de 1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl (4Z,7Z)-4,7-octadecadienoate [ACD/IUPAC Name]
1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl-(4Z,7Z)-4,7-octadecadienoat [German] [ACD/IUPAC Name]
4,7-Octadecadienoic acid, 2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxooctadecyl)oxy]methyl]ethyl ester, (4Z,7Z)- [ACD/Index Name]
Phosphatidylinositol 18:0-18:2

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 865.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.0±6.0 kJ/mol
Flash Point: 477.4±37.1 °C
Index of Refraction: 1.522
Molar Refractivity: 231.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 14.44
ACD/LogD (pH 5.5): 8.34
ACD/BCF (pH 5.5): 191361.95
ACD/KOC (pH 5.5): 22176.13
ACD/LogD (pH 7.4): 8.27
ACD/BCF (pH 7.4): 165331.52
ACD/KOC (pH 7.4): 19159.57
Polar Surface Area: 219 Å2
Polarizability: 91.7±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 757.5±5.0 cm3

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