ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-2-penten-1-yl]-2-oxiranyl}-4,7,10,13-pentadecatetraenoyl]oxy}propyl (11Z)-11- octadecenoate | C49H81O14P

(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-2-penten-1-yl]-2-oxiranyl}-4,7,10,13-pentadecatetraenoyl]oxy}propyl (11Z)-11- octadecenoate

  • Molecular FormulaC49H81O14P
  • Average mass925.133 Da
  • Monoisotopic mass924.536377 Da
  • ChemSpider ID117230097

  • 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

(11Z)-11-Octadécénoate de (2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-2-pentén-1-yl]-2-oxiranyl}-4,7,10,13-pentadecatetra enoyl]oxy}propyle [French] [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-2-penten-1-yl]-2-oxiranyl}-4,7,10,13-pentadecatetraenoyl]oxy}propyl (11Z)-11- octadecenoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-2-penten-1-yl]-2-oxiranyl}-4,7,10,13-pentadecatetraenoyl]oxy}propyl-(11Z)-11- octadecenoat [German] [ACD/IUPAC Name]
11-Octadecenoic acid, (2R)-3-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-2-[[(4Z,7Z,10Z,13Z)-1-oxo-15-[3-[(2Z)-2-penten-1-yl]oxiranyl]-4,7 ,10,13-pentadecatetraen-1-yl]oxy]propyl ester, (11Z)- [ACD/Index 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: 919.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 151.8±6.0 kJ/mol
Flash Point: 509.9±37.1 °C
Index of Refraction: 1.549
Molar Refractivity: 249.0±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 39
#Rule of 5 Violations: 4
ACD/LogP: 12.72
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 2336.64
ACD/KOC (pH 5.5): 947.09
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 2018.81
ACD/KOC (pH 7.4): 818.26
Polar Surface Area: 232 Å2
Polarizability: 98.7±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 782.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement