ChemSpider 2D Image | [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] 13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoate | C41H70D9O13P

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] 13,13,14,14,15,15,16,16,16-nonadeuteriohexadecanoate

  • Molecular FormulaC41H70D9O13P
  • Average mass820.087 Da
  • Monoisotopic mass819.582336 Da
  • ChemSpider ID97091867

  • defined stereocentres - 7 of 7 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(13,13,14,14,15,15,16,16,16-2H9)Hexadécanoate de (2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyle [French] [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(palmitoyloxy)propyl-(13,13,14,14,15,15,16,16,16-2H9)hexadecanoat [German] [ACD/IUPAC 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: 831.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 137.5±6.0 kJ/mol
Flash Point: 456.6±37.1 °C
Index of Refraction: 1.514
Molar Refractivity: 212.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 4
ACD/LogP: 13.16
ACD/LogD (pH 5.5): 7.60
ACD/BCF (pH 5.5): 52601.17
ACD/KOC (pH 5.5): 8799.33
ACD/LogD (pH 7.4): 7.54
ACD/BCF (pH 7.4): 45437.95
ACD/KOC (pH 7.4): 7601.04
Polar Surface Area: 219 Å2
Polarizability: 84.4±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 707.0±5.0 cm3

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