ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl (4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-docosapentaenoate | C49H85O13P

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

  • Molecular FormulaC49H85O13P
  • Average mass913.165 Da
  • Monoisotopic mass912.572754 Da
  • ChemSpider ID24767704

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 7 defined stereocentres

More details:

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

(2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl (4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-docosapentaenoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl-(4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-docosapentaenoat [German] [ACD/IUPAC Name]
(4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-Docosapentaénoate de (2R)-1-[(hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
4,7,10,13,16-Docosapentaenoic acid, (1R)-2-[[hydroxy[[(1α,3α)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxooctadecyl)oxy]methyl]ethyl ester, (4Z,7Z,10Z,13Z,16Z)- [ACD/Index Name]
(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(octadecanoyloxy)propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)
1-Octadecanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)
1-Stearoyl-2-docosapentaenoyl-sn-glycero-3-phosphoinositol
1-Stearoyl-2-osbondoyl-sn-glycero-3-phosphoinositol
Phosphatidylinositol(18:0/22:5)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 906.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 149.6±6.0 kJ/mol
Flash Point: 501.9±37.1 °C
Index of Refraction: 1.535
Molar Refractivity: 249.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 4
ACD/LogP: 14.53
ACD/LogD (pH 5.5): 8.40
ACD/BCF (pH 5.5): 214941.94
ACD/KOC (pH 5.5): 24099.50
ACD/LogD (pH 7.4): 8.34
ACD/BCF (pH 7.4): 185704.81
ACD/KOC (pH 7.4): 20821.41
Polar Surface Area: 219 Å2
Polarizability: 98.9±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 801.3±5.0 cm3

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