ChemSpider 2D Image | (2S)-3-[(Hydroxy{[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl dihexadecanoate | C41H81O19P3

(2S)-3-[(Hydroxy{[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl dihexadecanoate

  • Molecular FormulaC41H81O19P3
  • Average mass970.992 Da
  • Monoisotopic mass970.458496 Da
  • ChemSpider ID9280174

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(2S)-3-[(Hydroxy{[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propandiyl-dihexadecanoat [German] [ACD/IUPAC Name]
(2S)-3-[(Hydroxy{[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl dihexadecanoate [ACD/IUPAC Name]
Dihexadécanoate de (2S)-3-[(hydroxy{[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyle [French] [ACD/IUPAC Name]
Hexadecanoic acid, (1S)-2-[[hydroxy[[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl ester [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: 995.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 164.6±6.0 kJ/mol
Flash Point: 556.1±37.1 °C
Index of Refraction: 1.522
Molar Refractivity: 232.9±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 11.97
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 26.74
ACD/KOC (pH 5.5): 9.28
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 92.3±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 763.0±5.0 cm3

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