ChemSpider 2D Image | (2R)-1-{[(R)-Hydroxy{[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(palmitoyloxy)-2-propanyl heptadecanoate | C42H81O13P

(2R)-1-{[(R)-Hydroxy{[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(palmitoyloxy)-2-propanyl heptadecanoate

  • Molecular FormulaC42H81O13P
  • Average mass825.058 Da
  • Monoisotopic mass824.541504 Da
  • ChemSpider ID393428

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(2R)-1-{[(R)-Hydroxy{[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(palmitoyloxy)-2-propanyl heptadecanoate [ACD/IUPAC Name]
(2R)-1-{[(R)-Hydroxy{[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(palmitoyloxy)-2-propanyl-heptadecanoat [German] [ACD/IUPAC Name]
Heptadécanoate de (2R)-1-{[(R)-hydroxy{[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(palmitoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
Heptadecanoic acid, (1R)-2-[[(R)-hydroxy[[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl ester [ACD/Index Name]
2-[(HYDROXY{[(2R,3R,5S,6R)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL]OXY}PHOSPHORYL)OXY]-1-[(PALMITOYLOXY)METHYL]ETHYL HEPTADECANOATE
PII

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

Density: 1.1±0.1 g/cm3
Boiling Point: 839.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.7±6.0 kJ/mol
Flash Point: 461.4±37.1 °C
Index of Refraction: 1.514
Molar Refractivity: 217.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 39
#Rule of 5 Violations: 4
ACD/LogP: 13.69
ACD/LogD (pH 5.5): 7.96
ACD/BCF (pH 5.5): 99394.78
ACD/KOC (pH 5.5): 13876.22
ACD/LogD (pH 7.4): 7.90
ACD/BCF (pH 7.4): 85859.20
ACD/KOC (pH 7.4): 11986.55
Polar Surface Area: 219 Å2
Polarizability: 86.2±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 722.9±5.0 cm3

Click to predict properties on the Chemicalize site


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