ChemSpider 2D Image | (2R,8S)-5,8,11,11-Tetrahydroxy-2-[(11Z)-11-octadecenoyloxy]-5,11-dioxido-4,6,10-trioxa-5lambda~5~,11lambda~5~-diphosphaundec-1-yl (7Z,10Z,13Z,16Z,19Z)-7,10,13,16,19-docosapentaenoate | C46H80O13P2

(2R,8S)-5,8,11,11-Tetrahydroxy-2-[(11Z)-11-octadecenoyloxy]-5,11-dioxido-4,6,10-trioxa-5λ5,11λ5-diphosphaundec-1-yl (7Z,10Z,13Z,16Z,19Z)-7,10,13,16,19-docosapentaenoate

  • Molecular FormulaC46H80O13P2
  • Average mass903.067 Da
  • Monoisotopic mass902.507385 Da
  • ChemSpider ID74878211

  • 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

(2R,8S)-5,8,11,11-Tetrahydroxy-2-[(11Z)-11-octadecenoyloxy]-5,11-dioxido-4,6,10-trioxa-5λ5,11λ5-diphosphaundec-1-yl (7Z,10Z,13Z,16Z,19Z)-7,10,13,16,19-docosapentaenoate [ACD/IUPAC Name]
(2R,8S)-5,8,11,11-Tetrahydroxy-2-[(11Z)-11-octadecenoyloxy]-5,11-dioxido-4,6,10-trioxa-5λ5,11λ5-diphosphaundec-1-yl-(7Z,10Z,13Z,16Z,19Z)-7,10,13,16,19-docosapentaenoat [German] [ACD/IUPAC Name]
(7Z,10Z,13Z,16Z,19Z)-7,10,13,16,19-Docosapentaénoate de (2R,8S)-5,8,11,11-tétrahydroxy-2-[(11Z)-11-octadecenoyloxy]-5,11-dioxydo-4,6,10-trioxa-5λ5,11λ5-diphosphaundéc-1-yle [French] [ACD/IUPAC Name]
7,10,13,16,19-Docosapentaenoic acid, (2R)-3-[[hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphinyl]oxy]-2-[[(11Z)-1-oxo-11-octadecen-1-yl]oxy]propyl ester, (7Z,10Z,13Z,16Z,19Z)- [ACD/Index Name]
(2S)-3-{[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid
[(2S)-3-({[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid
PGP(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(11Z))

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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 893.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 147.4±6.0 kJ/mol
Flash Point: 493.9±37.1 °C
Index of Refraction: 1.511
Molar Refractivity: 244.1±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 44
#Rule of 5 Violations: 3
ACD/LogP: 13.15
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 327.22
ACD/KOC (pH 5.5): 111.28
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 61.38
ACD/KOC (pH 7.4): 20.88
Polar Surface Area: 215 Å2
Polarizability: 96.8±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 814.7±3.0 cm3

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