ChemSpider 2D Image | (1R,2R,3S,4R,5S,6S)-3-{[{(2S)-2,3-Bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy}(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl dihydrogen phosphate | C49H100O14P2

(1R,2R,3S,4R,5S,6S)-3-{[{(2S)-2,3-Bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy}(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl dihydrogen phosphate

  • Molecular FormulaC49H100O14P2
  • Average mass975.257 Da
  • Monoisotopic mass974.658813 Da
  • ChemSpider ID30790747

  • defined stereocentres - 7 of 13 defined stereocentres

More details:

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

(1R,2R,3S,4R,5S,6S)-3-{[{(2S)-2,3-Bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy}(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl dihydrogen phosphate [ACD/IUPAC Name]
(1R,2R,3S,4R,5S,6S)-3-{[{(2S)-2,3-Bis[(3,7,11,15-tetramethylhexadecyl)oxy]propoxy}(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyldihydrogenphosphat [German] [ACD/IUPAC Name]
Dihydrogénophosphate de (1R,2R,3S,4R,5S,6S)-3-{[{(2S)-2,3-bis[(3,7,11,15-tétraméthylhexadécyl)oxy]propoxy}(hydroxy)phosphoryl]oxy}-2,4,5,6-tétrahydroxycyclohexyle [French] [ACD/IUPAC Name]
Phosphoric acid, (2S)-2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propyl (1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 924.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 152.6±6.0 kJ/mol
Flash Point: 513.0±37.1 °C
Index of Refraction: 1.505
Molar Refractivity: 259.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 16.48
ACD/LogD (pH 5.5): 7.42
ACD/BCF (pH 5.5): 20535.54
ACD/KOC (pH 5.5): 2150.09
ACD/LogD (pH 7.4): 6.69
ACD/BCF (pH 7.4): 3812.19
ACD/KOC (pH 7.4): 399.14
Polar Surface Area: 242 Å2
Polarizability: 102.9±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 874.3±5.0 cm3

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