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ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (9Z,12Z)-9,12-hexadecadienoate | C41H77O19P3

(2R)-1-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (9Z,12Z)-9,12-hexadecadienoate

  • Molecular FormulaC41H77O19P3
  • Average mass966.960 Da
  • Monoisotopic mass966.427185 Da
  • ChemSpider ID24767911
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 7 defined stereocentres

More details:

Date of deprecation: 17:24, Aug 12, 2015
Reason for deprecation: Deprecate record: 4 undefined stereocentres

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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

(2R)-1-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl (9Z,12Z)-9,12-hexadecadienoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl-(9Z,12Z)-9,12-hexadecadienoat [German] [ACD/IUPAC Name]
(9Z,12Z)-9,12-Hexadécadiénoate de (2R)-1-[(hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
9,12-Hexadecadienoic acid, (1R)-2-[[hydroxy[[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl ester, (9Z,12Z)- [ACD/Index Name]
[(1S,3S)-3-{[(2R)-2-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-3-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
1-Hexadecanoyl-2-(9Z,12Z-hexadecadienoic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 997.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 164.9±6.0 kJ/mol
Flash Point: 557.0±37.1 °C
Index of Refraction: 1.533
Molar Refractivity: 232.7±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 11.27
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 92.3±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 749.7±5.0 cm3

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