ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-{[(5Z)-7-{3-[(2Z,5Z)-2,5-undecadien-1-yl]-2-oxiranyl}-5-heptenoyl]oxy}-2-propanyl stearate | C47H83O14P

(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-{[(5Z)-7-{3-[(2Z,5Z)-2,5-undecadien-1-yl]-2-oxiranyl}-5-heptenoyl]oxy}-2-propanyl stearate

  • Molecular FormulaC47H83O14P
  • Average mass903.127 Da
  • Monoisotopic mass902.552063 Da
  • ChemSpider ID117229908

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-{[(5Z)-7-{3-[(2Z,5Z)-2,5-undecadien-1-yl]-2-oxiranyl}-5-heptenoyl]oxy}-2-propanyl stearate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-{[(5Z)-7-{3-[(2Z,5Z)-2,5-undecadien-1-yl]-2-oxiranyl}-5-heptenoyl]oxy}-2-propanylstearat [German] [ACD/IUPAC Name]
Octadecanoic acid, (1R)-2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[[(5Z)-1-oxo-7-[3-[(2Z,5Z)-2,5-undecadien-1-yl]oxiranyl]-5-hepten -1-yl]oxy]methyl]ethyl ester [ACD/Index Name]
Stéarate de (2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-{[(5Z)-7-{3-[(2Z,5Z)-2,5-undécadién-1-yl]-2-oxiranyl}-5-heptenoyl]oxy}-2-propanyle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 902.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 149.0±6.0 kJ/mol
Flash Point: 499.7±37.1 °C
Index of Refraction: 1.535
Molar Refractivity: 240.0±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 13.46
ACD/LogD (pH 5.5): 7.47
ACD/BCF (pH 5.5): 41995.50
ACD/KOC (pH 5.5): 7489.40
ACD/LogD (pH 7.4): 7.41
ACD/BCF (pH 7.4): 36277.60
ACD/KOC (pH 7.4): 6469.68
Polar Surface Area: 232 Å2
Polarizability: 95.2±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 771.0±5.0 cm3

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