ChemSpider 2D Image | (2R)-1-[(9Z,12Z)-9,12-Hexadecadienoyloxy]-3-[(hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-propanyl stearate | C43H80O16P2

(2R)-1-[(9Z,12Z)-9,12-Hexadecadienoyloxy]-3-[(hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-propanyl stearate

  • Molecular FormulaC43H80O16P2
  • Average mass915.033 Da
  • Monoisotopic mass914.492188 Da
  • ChemSpider ID24767825
  • 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-[(9Z,12Z)-9,12-Hexadecadienoyloxy]-3-[(hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-propanyl stearate [ACD/IUPAC Name]
(2R)-1-[(9Z,12Z)-9,12-Hexadecadienoyloxy]-3-[(hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-propanylstearat [German] [ACD/IUPAC Name]
Octadecanoic acid, (1R)-2-[[hydroxy[[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[[(9Z,12Z)-1-oxo-9,12-hexadecadien-1-yl]oxy]methyl]ethyl ester [ACD/Index Name]
Stéarate de (2R)-1-[(9Z,12Z)-9,12-hexadecadienoyloxy]-3-[(hydroxy{[(1S,5R)-2,3,4,6-tétrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-2-propanyle [French] [ACD/IUPAC Name]
[(1R,3S)-3-{[(2R)-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid
1-(9Z,12Z-Hexadecadienoate
1-(9Z,12Z-Hexadecadienoate)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)
1-(9Z,12Z-Hexadecadienoate)-2-stearoyl-sn-glycero-3-phosphoinositol-phosphate
1-(9Z,12Z-Hexadecadienoic acid
1-Phosphatidyl-1D-myo-inositol-4-phosphate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 943.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 155.8±6.0 kJ/mol
Flash Point: 524.4±37.1 °C
Index of Refraction: 1.528
Molar Refractivity: 232.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 13.05
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 267.44
ACD/KOC (pH 5.5): 96.16
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 49.65
ACD/KOC (pH 7.4): 17.85
Polar Surface Area: 276 Å2
Polarizability: 92.0±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 753.6±5.0 cm3

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