ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl (11Z,11'Z)bis(-11-octadecenoate) | C45H83O13P

(2R)-3-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl (11Z,11'Z)bis(-11-octadecenoate)

  • Molecular FormulaC45H83O13P
  • Average mass863.107 Da
  • Monoisotopic mass862.557129 Da
  • ChemSpider ID24767709
  • 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

(11Z,11'Z)Bis(-11-octadécénoate) de (2R)-3-[(hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyle [French] [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1,2-propandiyl-(11Z,11'Z)bis(-11-octadecenoat) [German] [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl (11Z,11'Z)bis(-11-octadecenoate) [ACD/IUPAC Name]
11-Octadecenoic acid, (1R)-2-[[hydroxy[[(1α,3α)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[[(11Z)-1-oxo-11-octadecen-1-yl]oxy]methyl]ethyl ester, (11Z)- [ACD/Index Name]
(2R)-2,3-bis[(11Z)-octadec-11-enoyloxy]propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
1,2-Di(11Z-octadecenoyl)-rac-glycero-3-phospho-(1'-myo-inositol)
1,2-Divaccenoyl-rac-glycero-3-phosphoinositol
Phosphatidylinositol(18:1/18:1)
Phosphatidylinositol(18:1n7/18:1n7)
Phosphatidylinositol(18:1w7/18:1w7)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 863.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 142.5±6.0 kJ/mol
Flash Point: 475.7±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: 14.25
ACD/LogD (pH 5.5): 6.40
ACD/BCF (pH 5.5): 6492.02
ACD/KOC (pH 5.5): 1968.21
ACD/LogD (pH 7.4): 6.34
ACD/BCF (pH 7.4): 5607.94
ACD/KOC (pH 7.4): 1700.18
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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