ChemSpider 2D Image | (6Z,9Z,23R)-29-Amino-26-hydroxy-26-oxido-20-oxo-21,25,27-trioxa-26lambda~5~-phosphanonacosa-6,9-dien-23-yl (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxy-4,8,10,13,16,19-docosahexaenoate | C47H78NO9P

(6Z,9Z,23R)-29-Amino-26-hydroxy-26-oxido-20-oxo-21,25,27-trioxa-26λ5-phosphanonacosa-6,9-dien-23-yl (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxy-4,8,10,13,16,19-docosahexaenoate

  • Molecular FormulaC47H78NO9P
  • Average mass832.097 Da
  • Monoisotopic mass831.541443 Da
  • ChemSpider ID117218319

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(4Z,8Z,10Z,13Z,16Z,19Z)-7-Hydroxy-4,8,10,13,16,19-docosahexaénoate de (6Z,9Z,23R)-29-amino-26-hydroxy-20-oxo-26-oxydo-21,25,27-trioxa-26λ5-phosphanonacosa-6,9-dién-23-yle [French] [ACD/IUPAC Name]
(6Z,9Z,23R)-29-Amino-26-hydroxy-26-oxido-20-oxo-21,25,27-trioxa-26λ5-phosphanonacosa-6,9-dien-23-yl (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxy-4,8,10,13,16,19-docosahexaenoate [ACD/IUPAC Name]
(6Z,9Z,23R)-29-Amino-26-hydroxy-26-oxido-20-oxo-21,25,27-trioxa-26λ5-phosphanonacosa-6,9-dien-23-yl-(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxy-4,8,10,13,16,19-docosahexaenoat [German] [ACD/IUPAC Name]
4,8,10,13,16,19-Docosahexaenoic acid, 7-hydroxy-, (1R)-2-[[(2-aminoethoxy)hydroxyphosphinyl]oxy]-1-[[[(11Z,14Z)-1-oxo-11,14-eicosadien-1-yl]oxy]methyl]ethyl ester, (4Z,8Z,10Z,13Z,16Z,19Z)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 838.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.5±6.0 kJ/mol
Flash Point: 460.6±37.1 °C
Index of Refraction: 1.516
Molar Refractivity: 240.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 3
ACD/LogP: 12.95
ACD/LogD (pH 5.5): 7.32
ACD/BCF (pH 5.5): 53977.29
ACD/KOC (pH 5.5): 16519.18
ACD/LogD (pH 7.4): 7.22
ACD/BCF (pH 7.4): 43480.75
ACD/KOC (pH 7.4): 13306.83
Polar Surface Area: 164 Å2
Polarizability: 95.4±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 796.5±3.0 cm3

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