Found 6 results

Search term: MF = 'C_{50}H_{89}O_{13}P'
ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoyloxy]-2-propanyl henicosanoate | C50H89O13P

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

  • Molecular FormulaC50H89O13P
  • Average mass929.208 Da
  • Monoisotopic mass928.604065 Da
  • ChemSpider ID113378453

  • 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)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoyloxy]-2-propanyl henicosanoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoyloxy]-2-propanyl-henicosanoat [German] [ACD/IUPAC Name]
Heneicosanoic acid, (1R)-2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[[(5Z,8Z,11Z,14Z)-1-oxo-5,8,11,14-eicosatetraen-1-yl]oxy]methyl] ethyl ester [ACD/Index Name]
Hénicosanoate de (2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoyloxy]-2-propanyle [French] [ACD/IUPAC Name]
1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-heneicosanoyl-glycero-3-phospho-(1'-myo-inositol)
PI(20:4(5Z,8Z,11Z,14Z)/21:0)
PI(20:4_21:0)
PI(41:4)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 918.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 151.7±6.0 kJ/mol
Flash Point: 509.6±37.1 °C
Index of Refraction: 1.529
Molar Refractivity: 254.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 43
#Rule of 5 Violations: 4
ACD/LogP: 15.67
ACD/LogD (pH 5.5): 8.80
ACD/BCF (pH 5.5): 431385.25
ACD/KOC (pH 5.5): 39681.19
ACD/LogD (pH 7.4): 8.74
ACD/BCF (pH 7.4): 372649.88
ACD/KOC (pH 7.4): 34278.39
Polar Surface Area: 219 Å2
Polarizability: 100.8±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 824.0±5.0 cm3

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