ChemSpider 2D Image | (18Z,21Z,24Z,27Z)-6-Hydroxy-6-oxido-12-oxo-5,7,11-trioxa-2-aza-6lambda~5~-phosphatritriaconta-18,21,24,27-tetraen-9-yl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate | C50H80NO8P

(18Z,21Z,24Z,27Z)-6-Hydroxy-6-oxido-12-oxo-5,7,11-trioxa-2-aza-6λ5-phosphatritriaconta-18,21,24,27-tetraen-9-yl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate

  • Molecular FormulaC50H80NO8P
  • Average mass854.146 Da
  • Monoisotopic mass853.562134 Da
  • ChemSpider ID74851487

  • Double-bond stereo - Double-bond stereo

More details:

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

(18Z,21Z,24Z,27Z)-6-Hydroxy-6-oxido-12-oxo-5,7,11-trioxa-2-aza-6λ5-phosphatritriaconta-18,21,24,27-tetraen-9-yl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate [ACD/IUPAC Name]
(18Z,21Z,24Z,27Z)-6-Hydroxy-6-oxido-12-oxo-5,7,11-trioxa-2-aza-6λ5-phosphatritriaconta-18,21,24,27-tetraen-9-yl-(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoat [German] [ACD/IUPAC Name]
(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaénoate de (18Z,21Z,24Z,27Z)-6-hydroxy-12-oxo-6-oxydo-5,7,11-trioxa-2-aza-6λ5-phosphatritriaconta-18,21,24,27-tétraén-9-yle [French] [ACD/IUPAC Name]
4,7,10,13,16,19-Docosahexaenoic acid, 2-[[hydroxy[2-(methylamino)ethoxy]phosphinyl]oxy]-1-[[[(7Z,10Z,13Z,16Z)-1-oxo-7,10,13,16-docosatetraen-1-yl]oxy]methyl]ethyl ester, (4Z,7Z,10Z,13Z,16Z,19Z)- [ACD/Index Name]
{2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinic acid
2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid

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: 1.0±0.1 g/cm3
Boiling Point: 826.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 130.4±6.0 kJ/mol
Flash Point: 453.3±37.1 °C
Index of Refraction: 1.515
Molar Refractivity: 253.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 2
ACD/LogP: 14.35
ACD/LogD (pH 5.5): 8.83
ACD/BCF (pH 5.5): 759542.06
ACD/KOC (pH 5.5): 109724.16
ACD/LogD (pH 7.4): 8.82
ACD/BCF (pH 7.4): 742487.94
ACD/KOC (pH 7.4): 107260.51
Polar Surface Area: 130 Å2
Polarizability: 100.4±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 840.6±3.0 cm3

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