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ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z)-11-octadecenoyloxy]propyl (11Z)-11-icosenoate | C47H88O16P2

(2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z)-11-octadecenoyloxy]propyl (11Z)-11-icosenoate

  • Molecular FormulaC47H88O16P2
  • Average mass971.140 Da
  • Monoisotopic mass970.554749 Da
  • ChemSpider ID24767879
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 7 defined stereocentres

More details:

Date of deprecation: 16:17, Aug 12, 2015
Reason for deprecation: Deprecate record: 4 undefined sterocentres

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Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(11Z)-11-Icosénoate de (2R)-3-[(hydroxy{[(1S,5R)-2,3,4,6-tétrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z)-11-octadecenoyloxy]propyle [French] [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z)-11-octadecenoyloxy]propyl (11Z)-11-icosenoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-[(11Z)-11-octadecenoyloxy]propyl-(11Z)-11-icosenoat [German] [ACD/IUPAC Name]
11-Eicosenoic acid, (2R)-3-[[hydroxy[[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-2-[[(11Z)-1-oxo-11-octadecen-1-yl]oxy]propyl ester, (11Z)- [ACD/Index Name]
[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 963.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 159.0±6.0 kJ/mol
Flash Point: 536.2±37.1 °C
Index of Refraction: 1.525
Molar Refractivity: 250.5±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 44
#Rule of 5 Violations: 4
ACD/LogP: 15.18
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 3873.75
ACD/KOC (pH 5.5): 651.55
ACD/LogD (pH 7.4): 5.73
ACD/BCF (pH 7.4): 719.18
ACD/KOC (pH 7.4): 120.96
Polar Surface Area: 276 Å2
Polarizability: 99.3±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 817.4±5.0 cm3

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