ChemSpider 2D Image | 3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl (4Z,4'Z)bis(-4-octadecenoate) | C45H83O13P

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

  • Molecular FormulaC45H83O13P
  • Average mass863.107 Da
  • Monoisotopic mass862.557129 Da
  • ChemSpider ID24608488
  • 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,4'Z)Bis(-4-octadécénoate) 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,4'Z)bis(-4-octadecenoat) [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,4'Z)bis(-4-octadecenoate) [ACD/IUPAC Name]
4-Octadecenoic acid, 1-[[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]methyl]-1,2-ethanediyl ester, (4Z,4'Z)- [ACD/Index Name]
Phosphatidylinositol 18:1-18:1

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 853.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 141.0±6.0 kJ/mol
Flash Point: 470.1±37.1 °C
Index of Refraction: 1.522
Molar Refractivity: 231.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 14.63
ACD/LogD (pH 5.5): 8.50
ACD/BCF (pH 5.5): 252953.06
ACD/KOC (pH 5.5): 27078.37
ACD/LogD (pH 7.4): 8.43
ACD/BCF (pH 7.4): 218553.92
ACD/KOC (pH 7.4): 23395.97
Polar Surface Area: 219 Å2
Polarizability: 91.7±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 757.5±5.0 cm3

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