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ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z)-9-octadecenoyloxy]propyl (5Z,8Z,11Z)-5,8,11-icosatrienoate | C47H83O13P

(2R)-3-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z)-9-octadecenoyloxy]propyl (5Z,8Z,11Z)-5,8,11-icosatrienoate

  • Molecular FormulaC47H83O13P
  • Average mass887.128 Da
  • Monoisotopic mass886.557129 Da
  • ChemSpider ID24767767
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 7 defined stereocentres

More details:

Date of deprecation: 10:57, Feb 2, 2017
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)-3-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z)-9-octadecenoyloxy]propyl (5Z,8Z,11Z)-5,8,11-icosatrienoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z)-9-octadecenoyloxy]propyl-(5Z,8Z,11Z)-5,8,11-icosatrienoat [German] [ACD/IUPAC Name]
(5Z,8Z,11Z)-5,8,11-Icosatriénoate de (2R)-3-[(hydroxy{[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z)-9-octadecenoyloxy]propyle [French] [ACD/IUPAC Name]
5,8,11-Eicosatrienoic acid, (2R)-3-[[hydroxy[[(1α,3α)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-2-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]propyl ester, (5Z,8Z,11Z)- [ACD/Index Name]
(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 899.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 148.4±6.0 kJ/mol
Flash Point: 497.5±37.1 °C
Index of Refraction: 1.531
Molar Refractivity: 240.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 14.23
ACD/LogD (pH 5.5): 7.31
ACD/BCF (pH 5.5): 31701.52
ACD/KOC (pH 5.5): 6123.97
ACD/LogD (pH 7.4): 7.25
ACD/BCF (pH 7.4): 27385.19
ACD/KOC (pH 7.4): 5290.16
Polar Surface Area: 219 Å2
Polarizability: 95.3±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 776.1±5.0 cm3

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