ChemSpider 2D Image | (2R,8S)-5,8,11,11-Tetrahydroxy-5,11-dioxido-2-(stearoyloxy)-4,6,10-trioxa-5lambda~5~,11lambda~5~-diphosphaundec-1-yl (6Z,9Z,12Z)-6,9,12-octadecatrienoate | C42H78O13P2

(2R,8S)-5,8,11,11-Tetrahydroxy-5,11-dioxido-2-(stearoyloxy)-4,6,10-trioxa-5λ5,11λ5-diphosphaundec-1-yl (6Z,9Z,12Z)-6,9,12-octadecatrienoate

  • Molecular FormulaC42H78O13P2
  • Average mass853.008 Da
  • Monoisotopic mass852.491760 Da
  • ChemSpider ID35032741

  • 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-5,11-dioxido-2-(stearoyloxy)-4,6,10-trioxa-5λ5,11λ5-diphosphaundec-1-yl (6Z,9Z,12Z)-6,9,12-octadecatrienoate [ACD/IUPAC Name]
(2R,8S)-5,8,11,11-Tetrahydroxy-5,11-dioxido-2-(stearoyloxy)-4,6,10-trioxa-5λ5,11λ5-diphosphaundec-1-yl-(6Z,9Z,12Z)-6,9,12-octadecatrienoat [German] [ACD/IUPAC Name]
(6Z,9Z,12Z)-6,9,12-Octadécatriénoate de (2R,8S)-5,8,11,11-tétrahydroxy-5,11-dioxydo-2-(stearoyloxy)-4,6,10-trioxa-5λ5,11λ5-diphosphaundéc-1-yle [French] [ACD/IUPAC Name]
6,9,12-Octadecatrienoic acid, (2R)-3-[[hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphinyl]oxy]-2-[(1-oxooctadecyl)oxy]propyl ester, (6Z,9Z,12Z)- [ACD/Index Name]
(2S)-2-hydroxy-3-{[hydroxy(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(octadecanoyloxy)propoxyphosphoryl]oxy}propoxyphosphonic acid
[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid
1-g-Linolenoyl-2-stearoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
1-γ-Linolenoyl-2-stearoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
3-Sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid
PGP(18:3(6Z,9Z,12Z)/18:0)
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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: 862.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 142.4±6.0 kJ/mol
Flash Point: 475.4±37.1 °C
Index of Refraction: 1.499
Molar Refractivity: 225.4±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 43
#Rule of 5 Violations: 3
ACD/LogP: 12.98
ACD/LogD (pH 5.5): 6.25
ACD/BCF (pH 5.5): 2649.37
ACD/KOC (pH 5.5): 497.24
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 497.00
ACD/KOC (pH 7.4): 93.28
Polar Surface Area: 215 Å2
Polarizability: 89.4±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 767.8±3.0 cm3

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