ChemSpider 2D Image | (2R)-1-Hydroxy-3-[(hydroxy{[(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate | C29H49O12P

(2R)-1-Hydroxy-3-[(hydroxy{[(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate

  • Molecular FormulaC29H49O12P
  • Average mass620.666 Da
  • Monoisotopic mass620.296143 Da
  • ChemSpider ID34223651

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R)-1-Hydroxy-3-[(hydroxy{[(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate [ACD/IUPAC Name]
(2R)-1-Hydroxy-3-[(hydroxy{[(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl-(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoat [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-5,8,11,14-Icosatétraénoate de (2R)-1-hydroxy-3-[(hydroxy{[(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyle [French] [ACD/IUPAC Name]
5,8,11,14-Eicosatetraenoic acid, (1R)-2-hydroxy-1-[[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]methyl]ethyl ester, (5Z,8Z,11Z,14Z)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 776.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 128.8±6.0 kJ/mol
Flash Point: 423.5±35.7 °C
Index of Refraction: 1.562
Molar Refractivity: 156.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 4.97
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 213 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 482.7±5.0 cm3

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