ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-{[(5Z,8Z)-10-{3-[(2Z)-2-octen-1-yl]-2-oxiranyl}-5,8-decadienoyl]oxy}-2-propanyl palmitate | C45H79O14P

(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-{[(5Z,8Z)-10-{3-[(2Z)-2-octen-1-yl]-2-oxiranyl}-5,8-decadienoyl]oxy}-2-propanyl palmitate

  • Molecular FormulaC45H79O14P
  • Average mass875.074 Da
  • Monoisotopic mass874.520752 Da
  • ChemSpider ID117229594

  • 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,8Z)-10-{3-[(2Z)-2-octen-1-yl]-2-oxiranyl}-5,8-decadienoyl]oxy}-2-propanyl palmitate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-{[(5Z,8Z)-10-{3-[(2Z)-2-octen-1-yl]-2-oxiranyl}-5,8-decadienoyl]oxy}-2-propanylpalmitat [German] [ACD/IUPAC Name]
Hexadecanoic acid, (1R)-2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[[(5Z,8Z)-10-[3-[(2Z)-2-octen-1-yl]oxiranyl]-1-oxo-5,8-decadien-1 -yl]oxy]methyl]ethyl ester [ACD/Index Name]
Palmitate de (2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-{[(5Z,8Z)-10-{3-[(2Z)-2-octén-1-yl]-2-oxiranyl}-5,8-decadienoyl]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: 892.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 147.4±6.0 kJ/mol
Flash Point: 493.7±37.1 °C
Index of Refraction: 1.537
Molar Refractivity: 230.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 4
ACD/LogP: 12.40
ACD/LogD (pH 5.5): 6.71
ACD/BCF (pH 5.5): 11044.62
ACD/KOC (pH 5.5): 2879.07
ACD/LogD (pH 7.4): 6.64
ACD/BCF (pH 7.4): 9540.83
ACD/KOC (pH 7.4): 2487.07
Polar Surface Area: 232 Å2
Polarizability: 91.5±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 739.1±5.0 cm3

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