ChemSpider 2D Image | (7E,21R,27S)-24,27,28-Trihydroxy-24-oxido-18-oxo-19,23,25-trioxa-24lambda~5~-phosphaoctacos-7-en-21-yl (4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaenoate | C46H77O10P

(7E,21R,27S)-24,27,28-Trihydroxy-24-oxido-18-oxo-19,23,25-trioxa-24λ5-phosphaoctacos-7-en-21-yl (4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaenoate

  • Molecular FormulaC46H77O10P
  • Average mass821.071 Da
  • Monoisotopic mass820.525452 Da
  • ChemSpider ID59699532

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-Docosahexaénoate de (7E,21R,27S)-24,27,28-trihydroxy-18-oxo-24-oxydo-19,23,25-trioxa-24λ5-phosphaoctacos-7-én-21-yle [French] [ACD/IUPAC Name]
(7E,21R,27S)-24,27,28-Trihydroxy-24-oxido-18-oxo-19,23,25-trioxa-24λ5-phosphaoctacos-7-en-21-yl (4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaenoate [ACD/IUPAC Name]
(7E,21R,27S)-24,27,28-Trihydroxy-24-oxido-18-oxo-19,23,25-trioxa-24λ5-phosphaoctacos-7-en-21-yl-(4E,7E,10E,13E,16E,19E)-4,7,10,13,16,19-docosahexaenoat [German] [ACD/IUPAC Name]
4,7,10,13,16,19-Docosahexaenoic acid, (1R)-2-[[[(2S)-2,3-dihydroxypropoxy]hydroxyphosphinyl]oxy]-1-[[[(11E)-1-oxo-11-octadecen-1-yl]oxy]methyl]ethyl ester, (4E,7E,10E,13E,16E,19E)- [ACD/Index Name]
[(2S)-2,3-dihydroxypropoxy][(2R)-2-(docosa-4,7,10,13,16,19-hexaenoyloxy)-3-(octadec-11-enoyloxy)propoxy]phosphinic acid
PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

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

Density: 1.1±0.1 g/cm3
Boiling Point: 828.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.9±6.0 kJ/mol
Flash Point: 454.6±37.1 °C
Index of Refraction: 1.512
Molar Refractivity: 234.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 3
ACD/LogP: 13.20
ACD/LogD (pH 5.5): 6.62
ACD/BCF (pH 5.5): 9560.58
ACD/KOC (pH 5.5): 2612.32
ACD/LogD (pH 7.4): 6.55
ACD/BCF (pH 7.4): 8087.38
ACD/KOC (pH 7.4): 2209.78
Polar Surface Area: 159 Å2
Polarizability: 92.8±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 780.3±3.0 cm3

Click to predict properties on the Chemicalize site


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