ChemSpider 2D Image | 3-{[{[(2S,3R,5S,6S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-1,2-propanediyl dihexadecanoate | C41H82O22P4

3-{[{[(2S,3R,5S,6S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-1,2-propanediyl dihexadecanoate

  • Molecular FormulaC41H82O22P4
  • Average mass1050.972 Da
  • Monoisotopic mass1050.424805 Da
  • ChemSpider ID13110609

  • defined stereocentres - 4 of 7 defined stereocentres

More details:

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

3-{[{[(2S,3R,5S,6S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-1,2-propandiyl-dihexadecanoat [German] [ACD/IUPAC Name]
3-{[{[(2S,3R,5S,6S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-1,2-propanediyl dihexadecanoate [ACD/IUPAC Name]
Dihexadécanoate de 3-{[{[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-1,2-propanediyle [French] [ACD/IUPAC Name]
Hexadecanoic acid, 1-[[[[[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy]hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl ester [ACD/Index Name]

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

Density: 1.3±0.0 g/cm3
Boiling Point: 1059.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 175.6±0.0 kJ/mol
Flash Point: 594.4±0.0 °C
Index of Refraction: 1.526
Molar Refractivity: 242.9±0.0 cm3
#H bond acceptors: 22
#H bond donors: 9
#Freely Rotating Bonds: 46
#Rule of 5 Violations: 4
ACD/LogP: 5.34
ACD/LogD (pH 5.5): -1.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 388 Å2
Polarizability: 96.3±0.0 10-24cm3
Surface Tension: 62.1±0.0 dyne/cm
Molar Volume: 790.9±0.0 cm3

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