ChemSpider 2D Image | 3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl (4Z)-4-octadecenoate | C45H85O13P

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

  • Molecular FormulaC45H85O13P
  • Average mass865.122 Da
  • Monoisotopic mass864.572754 Da
  • ChemSpider ID24608487

  • 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)-4-Octadécénoate de 3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyle [French] [ACD/IUPAC Name]
3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl (4Z)-4-octadecenoate [ACD/IUPAC Name]
3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl-(4Z)-4-octadecenoat [German] [ACD/IUPAC Name]
4-Octadecenoic acid, 3-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-2-[(1-oxooctadecyl)oxy]propyl ester, (4Z)- [ACD/Index Name]
Phosphatidylinositol 18:1-18:0

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

Density: 1.1±0.1 g/cm3
Boiling Point: 858.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 141.8±6.0 kJ/mol
Flash Point: 473.0±37.1 °C
Index of Refraction: 1.517
Molar Refractivity: 231.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 4
ACD/LogP: 14.96
ACD/LogD (pH 5.5): 8.80
ACD/BCF (pH 5.5): 426298.72
ACD/KOC (pH 5.5): 39345.27
ACD/LogD (pH 7.4): 8.73
ACD/BCF (pH 7.4): 368268.84
ACD/KOC (pH 7.4): 33989.40
Polar Surface Area: 219 Å2
Polarizability: 91.7±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 764.2±5.0 cm3

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