ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (5Z,8Z,11Z,14Z)-20-hydroxy-5,8,11,14-icosatetraenoate | C45H79O14P

(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (5Z,8Z,11Z,14Z)-20-hydroxy-5,8,11,14-icosatetraenoate

  • Molecular FormulaC45H79O14P
  • Average mass875.074 Da
  • Monoisotopic mass874.520752 Da
  • ChemSpider ID117229599

  • 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-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (5Z,8Z,11Z,14Z)-20-hydroxy-5,8,11,14-icosatetraenoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl-(5Z,8Z,11Z,14Z)-20-hydroxy-5,8,11,14-icosatetraenoat [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-20-Hydroxy-5,8,11,14-icosatétraénoate de (2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
5,8,11,14-Eicosatetraenoic acid, 20-hydroxy-, (1R)-2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl este r, (5Z,8Z,11Z,14Z)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 915.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 151.1±6.0 kJ/mol
Flash Point: 507.6±37.1 °C
Index of Refraction: 1.540
Molar Refractivity: 232.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 39
#Rule of 5 Violations: 4
ACD/LogP: 11.00
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 522.35
ACD/KOC (pH 5.5): 324.11
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 451.25
ACD/KOC (pH 7.4): 279.99
Polar Surface Area: 240 Å2
Polarizability: 92.2±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 741.3±5.0 cm3

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