ChemSpider 2D Image | 3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl (4Z,7Z,10Z,13Z,4'Z,7'Z,10'Z,13'Z)bis(-4,7,10,13-icosatetraenoate) | C49H79O13P

3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl (4Z,7Z,10Z,13Z,4'Z,7'Z,10'Z,13'Z)bis(-4,7,10,13-icosatetraenoate)

  • Molecular FormulaC49H79O13P
  • Average mass907.117 Da
  • Monoisotopic mass906.525818 Da
  • ChemSpider ID24608490

  • 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,4'Z,7'Z,10'Z,13'Z)Bis(-4,7,10,13-icosatétraénoate) de 3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyle [French] [ACD/IUPAC Name]
3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1,2-propandiyl-(4Z,7Z,10Z,13Z,4'Z,7'Z,10'Z,13'Z)bis(-4,7,10,13-icosatetraenoat) [German] [ACD/IUPAC Name]
3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl (4Z,7Z,10Z,13Z,4'Z,7'Z,10'Z,13'Z)bis(-4,7,10,13-icosatetraenoate) [ACD/IUPAC Name]
4,7,10,13-Eicosatetraenoic acid, 1-[[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]methyl]-1,2-ethanediyl ester, (4Z,7Z,10Z,13Z,4'Z,7'Z,10'Z,1 3'Z)- [ACD/Index Name]
Phosphatidylinositol 20:4-20:4

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

Density: 1.2±0.1 g/cm3
Boiling Point: 914.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 151.0±6.0 kJ/mol
Flash Point: 507.0±37.1 °C
Index of Refraction: 1.551
Molar Refractivity: 249.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 4
ACD/LogP: 13.00
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 938.61
ACD/KOC (pH 5.5): 493.01
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 810.99
ACD/KOC (pH 7.4): 425.98
Polar Surface Area: 219 Å2
Polarizability: 98.8±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 781.3±5.0 cm3

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