ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(8-{3-[(2Z)-2-octen-1-yl]-2-oxiranyl}octanoyl)oxy]propyl (9Z)-9-hexadecenoate | C43H77O14P

(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(8-{3-[(2Z)-2-octen-1-yl]-2-oxiranyl}octanoyl)oxy]propyl (9Z)-9-hexadecenoate

  • Molecular FormulaC43H77O14P
  • Average mass849.037 Da
  • Monoisotopic mass848.505066 Da
  • ChemSpider ID117229755

  • 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)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(8-{3-[(2Z)-2-octen-1-yl]-2-oxiranyl}octanoyl)oxy]propyl (9Z)-9-hexadecenoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(8-{3-[(2Z)-2-octen-1-yl]-2-oxiranyl}octanoyl)oxy]propyl-(9Z)-9-hexadecenoat [German] [ACD/IUPAC Name]
(9Z)-9-Hexadécénoate de (2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(8-{3-[(2Z)-2-octén-1-yl]-2-oxiranyl}octanoyl)oxy]propyle [French] [ACD/IUPAC Name]
2-Oxiraneoctanoic acid, 3-[(2Z)-2-octen-1-yl]-, (1R)-2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[[(9Z)-1-oxo-9-hexadecen-1-yl]oxy]me thyl]ethyl ester [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: 868.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.4±6.0 kJ/mol
Flash Point: 479.0±37.1 °C
Index of Refraction: 1.533
Molar Refractivity: 221.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 4
ACD/LogP: 11.38
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 1357.12
ACD/KOC (pH 5.5): 641.96
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 1172.31
ACD/KOC (pH 7.4): 554.53
Polar Surface Area: 232 Å2
Polarizability: 87.8±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 713.9±5.0 cm3

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