ChemSpider 2D Image | (9Z,12Z,15Z,23R,29S)-26,29,32,32-Tetrahydroxy-26,32-dioxido-20-oxo-21,25,27,31-tetraoxa-26lambda~5~,32lambda~5~-diphosphadotriaconta-9,12,15-trien-23-yl (5Z,8Z,11Z)-5,8,11-icosatrienoate | C46H80O13P2

(9Z,12Z,15Z,23R,29S)-26,29,32,32-Tetrahydroxy-26,32-dioxido-20-oxo-21,25,27,31-tetraoxa-26λ5,32λ5-diphosphadotriaconta-9,12,15-trien-23-yl (5Z,8Z,11Z)-5,8,11-icosatrienoate

  • Molecular FormulaC46H80O13P2
  • Average mass903.067 Da
  • Monoisotopic mass902.507385 Da
  • ChemSpider ID74878166

  • 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

(5Z,8Z,11Z)-5,8,11-Icosatriénoate de (2R,8S)-5,8,11,11-tétrahydroxy-2-[(5Z,8Z,11Z)-5,8,11-icosatrienoyloxy]-5,11-dioxydo-4,6,10-trioxa-5λ5,11λ5-diphosphaundéc-1-yle [French] [ACD/IUPAC Name]
(9Z,12Z,15Z,23R,29S)-26,29,32,32-Tetrahydroxy-26,32-dioxido-20-oxo-21,25,27,31-tetraoxa-26λ5,32λ5-diphosphadotriaconta-9,12,15-trien-23-yl (5Z,8Z,11Z)-5,8,11-icosatrienoate [ACD/IUPAC Name]
(9Z,12Z,15Z,23R,29S)-26,29,32,32-Tetrahydroxy-26,32-dioxido-20-oxo-21,25,27,31-tetraoxa-26λ5,32λ5-diphosphadotriaconta-9,12,15-trien-23-yl-(5Z,8Z,11Z)-5,8,11-icosatrienoat [German] [ACD/IUPAC Name]
5,8,11-Eicosatrienoic acid, (1R)-2-[[hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphinyl]oxy]-1-[[[(5Z,8Z,11Z)-1-oxo-5,8,11-eicosatrien-1-yl]oxy]methyl]ethyl ester, (5Z,8Z,11Z)- [ACD/Index Name]
(2S)-3-{[(2R)-2,3-bis[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid
[(2S)-3-({[(2R)-2,3-bis[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid
PGP(20:3(5Z,8Z,11Z)/20:3(5Z,8Z,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: 13.56
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 1556.08
ACD/KOC (pH 5.5): 339.73
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 291.91
ACD/KOC (pH 7.4): 63.73
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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