Found 1 result

Search term: CTHODJWPFIBECC (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl (8Z,11Z,14Z)-8,11,14-icosatrienoate | C47H85O13P

(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl (8Z,11Z,14Z)-8,11,14-icosatrienoate

  • Molecular FormulaC47H85O13P
  • Average mass889.144 Da
  • Monoisotopic mass888.572754 Da
  • ChemSpider ID113378411

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl (8Z,11Z,14Z)-8,11,14-icosatrienoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyl-(8Z,11Z,14Z)-8,11,14-icosatrienoat [German] [ACD/IUPAC Name]
(8Z,11Z,14Z)-8,11,14-Icosatriénoate de (2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(stearoyloxy)propyle [French] [ACD/IUPAC Name]
8,11,14-Eicosatrienoic acid, (2R)-3-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-2-[(1-oxooctadecyl)oxy]propyl ester, (8Z,11Z,14Z)- [ACD/Index Name]
1-(8Z,11Z,14Z-eicosatrienoyl)-2-octadecanoyl-glycero-3-phospho-(1'-myo-inositol)
PI(18:0_20:3)
PI(20:3(8Z,11Z,14Z)/18:0)
PI(38:3)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 888.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.6±6.0 kJ/mol
Flash Point: 490.9±37.1 °C
Index of Refraction: 1.526
Molar Refractivity: 240.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 4
ACD/LogP: 14.63
ACD/LogD (pH 5.5): 8.61
ACD/BCF (pH 5.5): 307572.13
ACD/KOC (pH 5.5): 31147.69
ACD/LogD (pH 7.4): 8.55
ACD/BCF (pH 7.4): 265687.00
ACD/KOC (pH 7.4): 26906.00
Polar Surface Area: 219 Å2
Polarizability: 95.3±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 782.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement