ChemSpider 2D Image | (2R,8S)-5,8,11,11-Tetrahydroxy-2-[(9Z)-9-octadecenoyloxy]-5,11-dioxido-4,6,10-trioxa-5lambda~5~,11lambda~5~-diphosphaundec-1-yl (4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-docosapentaenoate | C46H80O13P2

(2R,8S)-5,8,11,11-Tetrahydroxy-2-[(9Z)-9-octadecenoyloxy]-5,11-dioxido-4,6,10-trioxa-5λ5,11λ5-diphosphaundec-1-yl (4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-docosapentaenoate

  • Molecular FormulaC46H80O13P2
  • Average mass903.067 Da
  • Monoisotopic mass902.507385 Da
  • ChemSpider ID74878204

  • 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-[(9Z)-9-octadecenoyloxy]-5,11-dioxido-4,6,10-trioxa-5λ5,11λ5-diphosphaundec-1-yl (4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-docosapentaenoate [ACD/IUPAC Name]
(2R,8S)-5,8,11,11-Tetrahydroxy-2-[(9Z)-9-octadecenoyloxy]-5,11-dioxido-4,6,10-trioxa-5λ5,11λ5-diphosphaundec-1-yl-(4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-docosapentaenoat [German] [ACD/IUPAC Name]
(4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-Docosapentaénoate de (2R,8S)-5,8,11,11-tétrahydroxy-2-[(9Z)-9-octadecenoyloxy]-5,11-dioxydo-4,6,10-trioxa-5λ5,11λ5-diphosphaundéc-1-yle [French] [ACD/IUPAC Name]
4,7,10,13,16-Docosapentaenoic acid, (2R)-3-[[hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphinyl]oxy]-2-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]propyl ester, (4Z,7Z,10Z,13Z,16Z)- [ACD/Index Name]
(2S)-3-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid
[(2S)-3-({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid
PGP(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(9Z))

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: 13.35
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 1144.74
ACD/KOC (pH 5.5): 272.71
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 214.74
ACD/KOC (pH 7.4): 51.16
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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