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,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate | C49H83O13P

1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate

  • Molecular FormulaC49H83O13P
  • Average mass911.149 Da
  • Monoisotopic mass910.557129 Da
  • ChemSpider ID24608357

  • 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,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaénoate 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,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate [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,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoat [German] [ACD/IUPAC Name]
4,7,10,13,16,19-Docosahexaenoic 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,10Z ,13Z,16Z,19Z)- [ACD/Index Name]
106140-18-5 [RN]
Phosphatidylinositol 18:0-22:6

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

Density: 1.1±0.1 g/cm3
Boiling Point: 908.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.0±6.0 kJ/mol
Flash Point: 503.4±37.1 °C
Index of Refraction: 1.540
Molar Refractivity: 249.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 13.85
ACD/LogD (pH 5.5): 7.25
ACD/BCF (pH 5.5): 28690.61
ACD/KOC (pH 5.5): 5701.53
ACD/LogD (pH 7.4): 7.19
ACD/BCF (pH 7.4): 24788.02
ACD/KOC (pH 7.4): 4925.99
Polar Surface Area: 219 Å2
Polarizability: 98.9±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 794.7±5.0 cm3

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