ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (9Z,12Z)-9,12-hexadecadienoate | C41H75O13P

(2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (9Z,12Z)-9,12-hexadecadienoate

  • Molecular FormulaC41H75O13P
  • Average mass807.000 Da
  • Monoisotopic mass806.494507 Da
  • ChemSpider ID24767665

  • 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-(palmitoyloxy)-2-propanyl (9Z,12Z)-9,12-hexadecadienoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl-(9Z,12Z)-9,12-hexadecadienoat [German] [ACD/IUPAC Name]
(9Z,12Z)-9,12-Hexadécadiénoate de (2R)-1-[(hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
9,12-Hexadecadienoic acid, (1R)-2-[[hydroxy[[(1α,3α)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl ester, (9Z,12Z)- [ACD/Index Name]
(2R)-2-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-3-(hexadecanoyloxy)propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
1-Hexadecanoyl-2-(9Z,12Z-hexadecadienoate)-sn-glycero-3-phospho-(1'-myo-inositol)
1-Palmitoyl-2-(9Z,12Z-hexadecadienoate)-sn-glycero-3-phosphoinositol
Phosphatidylinositol(16:0/16:2)
Phosphatidylinositol(16:0/16:2n4)
Phosphatidylinositol(16:0/16:2w4)
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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: 839.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.7±6.0 kJ/mol
Flash Point: 461.3±37.1 °C
Index of Refraction: 1.525
Molar Refractivity: 212.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 36
#Rule of 5 Violations: 4
ACD/LogP: 12.12
ACD/LogD (pH 5.5): 6.06
ACD/BCF (pH 5.5): 3559.39
ACD/KOC (pH 5.5): 1280.11
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 3074.67
ACD/KOC (pH 7.4): 1105.79
Polar Surface Area: 219 Å2
Polarizability: 84.3±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 693.6±5.0 cm3

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