ChemSpider 2D Image | (6Z,9Z,12Z,15Z,18Z,25R,31S)-28,31,32-Trihydroxy-28-oxido-22-oxo-23,27,29-trioxa-28lambda~5~-phosphadotriaconta-6,9,12,15,18-pentaen-25-yl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate | C50H77O10P

(6Z,9Z,12Z,15Z,18Z,25R,31S)-28,31,32-Trihydroxy-28-oxido-22-oxo-23,27,29-trioxa-28λ5-phosphadotriaconta-6,9,12,15,18-pentaen-25-yl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate

  • Molecular FormulaC50H77O10P
  • Average mass869.114 Da
  • Monoisotopic mass868.525452 Da
  • ChemSpider ID74878332

  • 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

(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaénoate de (6Z,9Z,12Z,15Z,18Z,25R,31S)-28,31,32-trihydroxy-22-oxo-28-oxydo-23,27,29-trioxa-28λ5-phosphadotriaconta-6,9,12,15,18-pentaén-25-yle [French] [ACD/IUPAC Name]
(6Z,9Z,12Z,15Z,18Z,25R,31S)-28,31,32-Trihydroxy-28-oxido-22-oxo-23,27,29-trioxa-28λ5-phosphadotriaconta-6,9,12,15,18-pentaen-25-yl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate [ACD/IUPAC Name]
(6Z,9Z,12Z,15Z,18Z,25R,31S)-28,31,32-Trihydroxy-28-oxido-22-oxo-23,27,29-trioxa-28λ5-phosphadotriaconta-6,9,12,15,18-pentaen-25-yl-(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoat [German] [ACD/IUPAC Name]
4,7,10,13,16,19-Docosahexaenoic acid, (1R)-2-[[[(2S)-2,3-dihydroxypropoxy]hydroxyphosphinyl]oxy]-1-[[[(4Z,7Z,10Z,13Z,16Z)-1-oxo-4,7,10,13,16-docosapentaen-1-yl]oxy]methyl]ethyl ester, (4Z,7Z,10Z,13Z,1 6Z,19Z)- [ACD/Index Name]
(2S)-2,3-dihydroxypropoxy((2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]propoxy)phosphinic acid
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]propoxy]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: 1.1±0.1 g/cm3
Boiling Point: 859.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 142.0±6.0 kJ/mol
Flash Point: 473.6±37.1 °C
Index of Refraction: 1.528
Molar Refractivity: 252.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 3
ACD/LogP: 12.96
ACD/LogD (pH 5.5): 6.59
ACD/BCF (pH 5.5): 9118.93
ACD/KOC (pH 5.5): 2525.30
ACD/LogD (pH 7.4): 6.52
ACD/BCF (pH 7.4): 7714.38
ACD/KOC (pH 7.4): 2136.34
Polar Surface Area: 159 Å2
Polarizability: 100.2±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 820.7±3.0 cm3

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