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

(2S)-3-{[(R)-{[(1S,2S,3R,4S,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 ID35034216
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(2S)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-1,2-propandiyl-dihexadecanoat [German] [ACD/IUPAC Name]
(2S)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-1,2-propanediyl dihexadecanoate [ACD/IUPAC Name]
(2s)-3-{[(R)-{[(1s,2s,3r,4s,5s,6s)-2,6-Dihydroxy-3,4,5-Tris(Phosphonooxy)cyclohexyl]oxy}(Hydroxy)phosphoryl]oxy}propane-1,2-Diyl Dihexadecanoate
Dihexadécanoate de (2S)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-1,2-propanediyle [French] [ACD/IUPAC Name]
Hexadecanoic acid, (1S)-2-[[(R)-[[(1α,2α,3α,4β,5α,6β)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy]hydroxyphosphinyl]oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl ester [ACD/Index Name]
PIZ

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 1059.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 175.6±6.0 kJ/mol
Flash Point: 594.4±37.1 °C
Index of Refraction: 1.526
Molar Refractivity: 242.9±0.4 cm3
#H bond acceptors: 22
#H bond donors: 9
#Freely Rotating Bonds: 44
#Rule of 5 Violations: 4
ACD/LogP: 10.81
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 388 Å2
Polarizability: 96.3±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 790.9±5.0 cm3

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