ChemSpider 2D Image | (19R,31R,43Z)-22,25,28-Trihydroxy-22,28-dioxido-16,33-dioxo-31-[(palmitoyloxy)methyl]-17,21,23,27,29,32-hexaoxa-22lambda~5~,28lambda~5~-diphosphapentacont-43-en-19-yl (5Z,8Z,11Z,14Z)-5,8,11,14-icosate traenoate | C79H144O17P2

(19R,31R,43Z)-22,25,28-Trihydroxy-22,28-dioxido-16,33-dioxo-31-[(palmitoyloxy)methyl]-17,21,23,27,29,32-hexaoxa-22λ5,28λ5-diphosphapentacont-43-en-19-yl (5Z,8Z,11Z,14Z)-5,8,11,14-icosate traenoate

  • Molecular FormulaC79H144O17P2
  • Average mass1427.926 Da
  • Monoisotopic mass1426.987915 Da
  • ChemSpider ID35028663

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(19R,31R,43Z)-22,25,28-Trihydroxy-22,28-dioxido-16,33-dioxo-31-[(palmitoyloxy)methyl]-17,21,23,27,29,32-hexaoxa-22λ5,28λ5-diphosphapentacont-43-en-19-yl (5Z,8Z,11Z,14Z)-5,8,11,14-icosate traenoate [ACD/IUPAC Name]
(19R,31R,43Z)-22,25,28-Trihydroxy-22,28-dioxido-16,33-dioxo-31-[(palmitoyloxy)methyl]-17,21,23,27,29,32-hexaoxa-22λ5,28λ5-diphosphapentacont-43-en-19-yl-(5Z,8Z,11Z,14Z)-5,8,11,14-icosate traenoat [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatétraénoate de (19R,31R,43Z)-22,25,28-trihydroxy-16,33-dioxo-22,28-dioxydo-31-[(palmitoyloxy)méthyl]-17,21,23,27,29,32-hexaoxa-22λ5,28λ5-diphosphapentacont -43-én-19-yle [French] [ACD/IUPAC Name]
5,8,11,14-Eicosatetraenoic acid, (1R)-2-[[hydroxy[2-hydroxy-3-[[hydroxy[(2R)-3-[(1-oxohexadecyl)oxy]-2-[[(11Z)-1-oxo-11-octadecen-1-yl]oxy]propoxy]phosphinyl]oxy]propoxy]phosphinyl]oxy]-1-[[(1-oxohexa decyl)oxy]methyl]ethyl ester, (5Z,8Z,11Z,14Z)- [ACD/Index Name]
1'-[1-Palmitoyl-2-vaccenoyl-sn-glycero-3-phospho],3'-[1,2-dipalmitoyl-rac-glycero-3-phospho]-glycerol
3-{[(2R)-3-(hexadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxyphosphinic acid
Cardiolipin(16:0/18:1/16:0/16:0)
Cardiolipin(66:1)
CL(1'-[16:0/18:1(11Z)],3'-[16:0/16:0])
CL(16:0/18:1(11Z)/16:0/20:4(5Z,8Z,11Z,14Z))
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 1129.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 188.0±6.0 kJ/mol
Flash Point: 636.8±37.1 °C
Index of Refraction: 1.492
Molar Refractivity: 400.6±0.3 cm3
#H bond acceptors: 17
#H bond donors: 3
#Freely Rotating Bonds: 79
#Rule of 5 Violations: 3
ACD/LogP: 28.76
ACD/LogD (pH 5.5): 21.19
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 21.19
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 257 Å2
Polarizability: 158.8±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 1382.0±3.0 cm3

Click to predict properties on the Chemicalize site


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