ChemSpider 2D Image | (2R)-1-{[{[(3S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-3-[(11Z)-11-octadecenoyloxy]-2-propanyl (5Z,8Z,11Z)-5,8,11-icosatrienoate | C47H86O22P4

(2R)-1-{[{[(3S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-3-[(11Z)-11-octadecenoyloxy]-2-propanyl (5Z,8Z,11Z)-5,8,11-icosatrienoate

  • Molecular FormulaC47H86O22P4
  • Average mass1127.068 Da
  • Monoisotopic mass1126.456177 Da
  • ChemSpider ID24768033

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 7 defined stereocentres

More details:

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

(2R)-1-{[{[(3S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-3-[(11Z)-11-octadecenoyloxy]-2-propanyl (5Z,8Z,11Z)-5,8,11-icosatrienoate [ACD/IUPAC Name]
(2R)-1-{[{[(3S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-3-[(11Z)-11-octadecenoyloxy]-2-propanyl-(5Z,8Z,11Z)-5,8,11-icosatrienoat [German] [ACD/IUPAC Name]
(5Z,8Z,11Z)-5,8,11-Icosatriénoate de (2R)-1-{[{[(3S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-3-[(11Z)-11-octadecenoyloxy]-2-propanyle [French] [ACD/IUPAC Name]
5,8,11-Eicosatrienoic acid, (1R)-2-[[[[(3S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy]hydroxyphosphinyl]oxy]-1-[[[(11Z)-1-oxo-11-octadecen-1-yl]oxy]methyl]ethyl ester, (5Z,8Z,11Z)- [ACD/Index Name]
[(1S,3s)-2,4-dihydroxy-3-{[hydroxy(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxyphosphoryl]oxy}-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid
1-(11Z-Octadecenoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3',4',5'-trisphosphate)
1-Vaccenoyl-2-meadoyl-sn-glycero-3-phosphoinositol-trisphosphate
Phosphatidylinositol Triphosphate(18:1/20:3)
Phosphatidylinositol Triphosphate(18:1n7/20:3n9)
Phosphatidylinositol Triphosphate(18:1w7/20:3w9)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 1095.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 181.9±6.0 kJ/mol
Flash Point: 616.2±37.1 °C
Index of Refraction: 1.541
Molar Refractivity: 270.3±0.4 cm3
#H bond acceptors: 22
#H bond donors: 9
#Freely Rotating Bonds: 46
#Rule of 5 Violations: 4
ACD/LogP: 11.88
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 388 Å2
Polarizability: 107.2±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 859.9±5.0 cm3

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