ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z)-9-octadecenoyloxy]-2-propanyl (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxy-4,7,10,12,16,19-docosahexaenoate | C49H81O14P

(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z)-9-octadecenoyloxy]-2-propanyl (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxy-4,7,10,12,16,19-docosahexaenoate

  • Molecular FormulaC49H81O14P
  • Average mass925.133 Da
  • Monoisotopic mass924.536377 Da
  • ChemSpider ID117230195

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 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-[(9Z)-9-octadecenoyloxy]-2-propanyl (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxy-4,7,10,12,16,19-docosahexaenoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z)-9-octadecenoyloxy]-2-propanyl-(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxy-4,7,10,12,16,19-docosahexaenoat [German] [ACD/IUPAC Name]
(4Z,7Z,10Z,12E,16Z,19Z)-14-Hydroxy-4,7,10,12,16,19-docosahexaénoate de (2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z)-9-octadecenoyloxy]-2-propanyle [French] [ACD/IUPAC Name]
4,7,10,12,16,19-Docosahexaenoic acid, 14-hydroxy-, (1R)-2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[[(9Z)-1-oxo-9-octadecen-1-yl]oxy ]methyl]ethyl ester, (4Z,7Z,10Z,12E,16Z,19Z)- [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: 954.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 157.6±6.0 kJ/mol
Flash Point: 531.2±37.1 °C
Index of Refraction: 1.551
Molar Refractivity: 250.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 39
#Rule of 5 Violations: 4
ACD/LogP: 12.03
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 2146.10
ACD/KOC (pH 5.5): 891.14
ACD/LogD (pH 7.4): 5.71
ACD/BCF (pH 7.4): 1854.18
ACD/KOC (pH 7.4): 769.93
Polar Surface Area: 240 Å2
Polarizability: 99.4±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 785.7±5.0 cm3

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