ChemSpider 2D Image | (3Z,6Z,9Z,12Z,15Z,23R)-29-Amino-26-hydroxy-26-oxido-20-oxo-21,25,27-trioxa-26lambda~5~-phosphanonacosa-3,6,9,12,15-pentaen-23-yl (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxy-5,8,10,13,15,19-docosahex aenoate | C47H72NO10P

(3Z,6Z,9Z,12Z,15Z,23R)-29-Amino-26-hydroxy-26-oxido-20-oxo-21,25,27-trioxa-26λ5-phosphanonacosa-3,6,9,12,15-pentaen-23-yl (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxy-5,8,10,13,15,19-docosahex aenoate

  • Molecular FormulaC47H72NO10P
  • Average mass842.049 Da
  • Monoisotopic mass841.489380 Da
  • ChemSpider ID117218739

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3Z,6Z,9Z,12Z,15Z,23R)-29-Amino-26-hydroxy-26-oxido-20-oxo-21,25,27-trioxa-26λ5-phosphanonacosa-3,6,9,12,15-pentaen-23-yl (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxy-5,8,10,13,15,19-docosahex aenoate [ACD/IUPAC Name]
(3Z,6Z,9Z,12Z,15Z,23R)-29-Amino-26-hydroxy-26-oxido-20-oxo-21,25,27-trioxa-26λ5-phosphanonacosa-3,6,9,12,15-pentaen-23-yl-(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxy-5,8,10,13,15,19-docosahex aenoat [German] [ACD/IUPAC Name]
(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-Dihydroxy-5,8,10,13,15,19-docosahexaénoate de (3Z,6Z,9Z,12Z,15Z,23R)-29-amino-26-hydroxy-20-oxo-26-oxydo-21,25,27-trioxa-26λ5-phosphanonacosa-3,6,9,12,15-pen taén-23-yle [French] [ACD/IUPAC Name]
5,8,10,13,15,19-Docosahexaenoic acid, 7,17-dihydroxy-, (1R)-2-[[(2-aminoethoxy)hydroxyphosphinyl]oxy]-1-[[[(5Z,8Z,11Z,14Z,17Z)-1-oxo-5,8,11,14,17-eicosapentaen-1-yl]oxy]methyl]ethyl ester, (5Z,7R,8E,1 0Z,13Z,15E,17S,19Z)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 867.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.2±6.0 kJ/mol
Flash Point: 478.3±37.1 °C
Index of Refraction: 1.538
Molar Refractivity: 242.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 4
ACD/LogP: 9.77
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 899.63
ACD/KOC (pH 5.5): 881.47
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 724.71
ACD/KOC (pH 7.4): 710.09
Polar Surface Area: 185 Å2
Polarizability: 96.1±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 775.3±3.0 cm3

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