ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z)-11-octadecenoyloxy]propyl (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxy-4,7,10,13,15,19-docosahexaenoate | C49H81O14P

(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z)-11-octadecenoyloxy]propyl (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxy-4,7,10,13,15,19-docosahexaenoate

  • Molecular FormulaC49H81O14P
  • Average mass925.133 Da
  • Monoisotopic mass924.536377 Da
  • ChemSpider ID117230094

  • 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)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z)-11-octadecenoyloxy]propyl (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxy-4,7,10,13,15,19-docosahexaenoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z)-11-octadecenoyloxy]propyl-(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxy-4,7,10,13,15,19-docosahexaenoat [German] [ACD/IUPAC Name]
(4Z,7Z,10Z,13E,15E,19Z)-17-Hydroxy-4,7,10,13,15,19-docosahexaénoate de (2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z)-11-octadecenoyloxy]propyle [French] [ACD/IUPAC Name]
4,7,10,13,15,19-Docosahexaenoic acid, 17-hydroxy-, (2R)-3-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-2-[[(11Z)-1-oxo-11-octadecen-1-yl]ox y]propyl ester, (4Z,7Z,10Z,13E,15E,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: 946.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 156.3±6.0 kJ/mol
Flash Point: 526.4±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: 11.86
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 746.89
ACD/KOC (pH 5.5): 418.65
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 645.22
ACD/KOC (pH 7.4): 361.66
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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