ChemSpider 2D Image | (2R,8S)-5,8,11,11-Tetrahydroxy-2-[(19-methylicosanoyl)oxy]-5,11-dioxido-4,6,10-trioxa-5lambda~5~,11lambda~5~-diphosphaundec-1-yl (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxy-7,9,11,13,17-icosapenta enoate | C47H84O16P2

(2R,8S)-5,8,11,11-Tetrahydroxy-2-[(19-methylicosanoyl)oxy]-5,11-dioxido-4,6,10-trioxa-5λ5,11λ5-diphosphaundec-1-yl (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxy-7,9,11,13,17-icosapenta enoate

  • Molecular FormulaC47H84O16P2
  • Average mass967.108 Da
  • Monoisotopic mass966.523438 Da
  • ChemSpider ID117229398

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,8S)-5,8,11,11-Tetrahydroxy-2-[(19-methylicosanoyl)oxy]-5,11-dioxido-4,6,10-trioxa-5λ5,11λ5-diphosphaundec-1-yl (5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxy-7,9,11,13,17-icosapenta
 enoate [ACD/IUPAC Name]
(2R,8S)-5,8,11,11-Tetrahydroxy-2-[(19-methylicosanoyl)oxy]-5,11-dioxido-4,6,10-trioxa-5λ5,11λ5-diphosphaundec-1-yl-(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxy-7,9,11,13,17-icosapenta
 enoat [German] [ACD/IUPAC Name]
(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-Trihydroxy-7,9,11,13,17-icosapentaénoate de (2R,8S)-5,8,11,11-tétrahydroxy-2-[(19-méthylicosanoyl)oxy]-5,11-dioxydo-4,6,10-trioxa-5λ5,11λ5-diphosphau 
ndéc-1-yle [French] [ACD/IUPAC Name]
7,9,11,13,17-Eicosapentaenoic acid, 5,6,15-trihydroxy-, (2R)-3-[[hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphinyl]oxy]-2-[(19-methyl-1-oxoeicosyl)oxy]propyl ester, (5S,6S,7Z,9Z,11E,13E,15R,17 Z)- [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: 985.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 162.9±6.0 kJ/mol
Flash Point: 550.1±37.1 °C
Index of Refraction: 1.521
Molar Refractivity: 253.1±0.3 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 45
#Rule of 5 Violations: 4
ACD/LogP: 9.63
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 2.38
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 276 Å2
Polarizability: 100.3±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 831.6±3.0 cm3

Click to predict properties on the Chemicalize site


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