ChemSpider 2D Image | (2R)-1-[(9Z,12Z)-9,12-Hexadecadienoyloxy]-3-[(hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl stearate | C43H79O13P

(2R)-1-[(9Z,12Z)-9,12-Hexadecadienoyloxy]-3-[(hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl stearate

  • Molecular FormulaC43H79O13P
  • Average mass835.053 Da
  • Monoisotopic mass834.525818 Da
  • ChemSpider ID24767688

  • 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-[(9Z,12Z)-9,12-Hexadecadienoyloxy]-3-[(hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl stearate [ACD/IUPAC Name]
(2R)-1-[(9Z,12Z)-9,12-Hexadecadienoyloxy]-3-[(hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanylstearat [German] [ACD/IUPAC Name]
Octadecanoic acid, (1R)-2-[[hydroxy[[(1α,3α)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[[(9Z,12Z)-1-oxo-9,12-hexadecadien-1-yl]oxy]methyl]ethyl ester [ACD/Index Name]
Stéarate de (2R)-1-[(9Z,12Z)-9,12-hexadecadienoyloxy]-3-[(hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyle [French] [ACD/IUPAC Name]
(2R)-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
1-(9Z,12Z-Hexadecadienoate)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)
1-(9Z,12Z-Hexadecadienoate)-2-stearoyl-sn-glycero-3-phosphoinositol
Phosphatidylinositol(16:2/18:0)
Phosphatidylinositol(16:2n4/18:0)
Phosphatidylinositol(16:2w4/18:0)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 854.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 141.2±6.0 kJ/mol
Flash Point: 470.8±37.1 °C
Index of Refraction: 1.524
Molar Refractivity: 221.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 4
ACD/LogP: 13.19
ACD/LogD (pH 5.5): 6.91
ACD/BCF (pH 5.5): 15764.96
ACD/KOC (pH 5.5): 3714.28
ACD/LogD (pH 7.4): 6.85
ACD/BCF (pH 7.4): 13618.09
ACD/KOC (pH 7.4): 3208.47
Polar Surface Area: 219 Å2
Polarizability: 88.0±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 725.6±5.0 cm3

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