ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl (7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoate | C49H87O13P

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

  • Molecular FormulaC49H87O13P
  • Average mass915.181 Da
  • Monoisotopic mass914.588440 Da
  • ChemSpider ID24767703

  • 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 (7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl-(7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoat [German] [ACD/IUPAC Name]
(7Z,10Z,13Z,16Z)-7,10,13,16-Docosatétraénoate de (2R)-1-[(hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
7,10,13,16-Docosatetraenoic acid, (1R)-2-[[hydroxy[[(1α,3α)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxooctadecyl)oxy]methyl]ethyl ester, (7Z,10Z,13Z,16Z)- [ACD/Index Name]
(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(octadecanoyloxy)propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
1-Octadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)
1-Stearoyl-2-adrenoyl-sn-glycero-3-phosphoinositol
Phosphatidylinositol(18:0/22:4)
Phosphatidylinositol(18:0/22:4n6)
Phosphatidylinositol(18:0/22:4w6)
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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: 908.5±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: 503.2±37.1 °C
Index of Refraction: 1.530
Molar Refractivity: 249.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 15.01
ACD/LogD (pH 5.5): 8.63
ACD/BCF (pH 5.5): 320020.28
ACD/KOC (pH 5.5): 32044.85
ACD/LogD (pH 7.4): 8.57
ACD/BCF (pH 7.4): 276442.69
ACD/KOC (pH 7.4): 27681.26
Polar Surface Area: 219 Å2
Polarizability: 98.9±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 808.0±5.0 cm3

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