ChemSpider 2D Image | (2R)-1-[(9Z)-9-Hexadecenoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate | C45H77O13P

(2R)-1-[(9Z)-9-Hexadecenoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate

  • Molecular FormulaC45H77O13P
  • Average mass857.059 Da
  • Monoisotopic mass856.510193 Da
  • ChemSpider ID113378709

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R)-1-[(9Z)-9-Hexadecenoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate [ACD/IUPAC Name]
(2R)-1-[(9Z)-9-Hexadecenoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl-(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoat [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatétraénoate de (2R)-1-[(9Z)-9-hexadecenoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyle [French] [ACD/IUPAC Name]
5,8,11,14-Eicosatetraenoic acid, (1R)-2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[[(9Z)-1-oxo-9-hexadecen-1-yl]oxy]methyl]ethyl este r, (5Z,8Z,11Z,14Z)- [ACD/Index Name]
1-(9Z-hexadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycero-3-phospho-(1'-myo-inositol)
PI(16:1(9Z)/20:4(5Z,8Z,11Z,14Z))
PI(16:1_20:4)
PI(36:5)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 886.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.4±6.0 kJ/mol
Flash Point: 490.1±37.1 °C
Index of Refraction: 1.539
Molar Refractivity: 230.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 4
ACD/LogP: 12.49
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 866.26
ACD/KOC (pH 5.5): 465.52
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 748.35
ACD/KOC (pH 7.4): 402.16
Polar Surface Area: 219 Å2
Polarizability: 91.5±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 737.5±5.0 cm3

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