ChemSpider 2D Image | (3Z,6Z,9Z,12Z,15Z,25R,31S)-28,31,32-Trihydroxy-28-oxido-22-oxo-23,27,29-trioxa-28lambda~5~-phosphadotriaconta-3,6,9,12,15-pentaen-25-yl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate | C50H77O10P

(3Z,6Z,9Z,12Z,15Z,25R,31S)-28,31,32-Trihydroxy-28-oxido-22-oxo-23,27,29-trioxa-28λ5-phosphadotriaconta-3,6,9,12,15-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 ID74878425

  • 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

(3Z,6Z,9Z,12Z,15Z,25R,31S)-28,31,32-Trihydroxy-28-oxido-22-oxo-23,27,29-trioxa-28λ5-phosphadotriaconta-3,6,9,12,15-pentaen-25-yl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate [ACD/IUPAC Name]
(3Z,6Z,9Z,12Z,15Z,25R,31S)-28,31,32-Trihydroxy-28-oxido-22-oxo-23,27,29-trioxa-28λ5-phosphadotriaconta-3,6,9,12,15-pentaen-25-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 (3Z,6Z,9Z,12Z,15Z,25R,31S)-28,31,32-trihydroxy-22-oxo-28-oxydo-23,27,29-trioxa-28λ5-phosphadotriaconta-3,6,9,12,15-pentaén-25-yle [French] [ACD/IUPAC Name]
4,7,10,13,16,19-Docosahexaenoic acid, (1R)-2-[[[(2S)-2,3-dihydroxypropoxy]hydroxyphosphinyl]oxy]-1-[[[(7Z,10Z,13Z,16Z,19Z)-1-oxo-7,10,13,16,19-docosapentaen-1-yl]oxy]methyl]ethyl ester, (4Z,7Z,10Z,13Z ,16Z,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-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-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-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-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: 12.76
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 2501.22
ACD/KOC (pH 5.5): 1000.46
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 2115.81
ACD/KOC (pH 7.4): 846.30
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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