Found 21 results

Search term: MF = 'C_{45}H_{87}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-(palmitoyloxy)-2-propanyl icosanoate | C45H87O13P

(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl icosanoate

  • Molecular FormulaC45H87O13P
  • Average mass867.138 Da
  • Monoisotopic mass866.588440 Da
  • ChemSpider ID113378778

  • 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-(palmitoyloxy)-2-propanyl icosanoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyl-icosanoat [German] [ACD/IUPAC Name]
Eicosanoic acid, (1R)-2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl ester [ACD/Index Name]
Icosanoate de (2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
1-hexadecanoyl-2-eicosanoyl-glycero-3-phospho-(1'-myo-inositol)
PI(16:0/20:0)
PI(16:0_20:0)
PI(36:0)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 863.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 142.6±6.0 kJ/mol
Flash Point: 475.8±37.1 °C
Index of Refraction: 1.512
Molar Refractivity: 231.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 15.28
ACD/LogD (pH 5.5): 9.15
ACD/BCF (pH 5.5): 789241.00
ACD/KOC (pH 5.5): 61146.52
ACD/LogD (pH 7.4): 9.08
ACD/BCF (pH 7.4): 681762.25
ACD/KOC (pH 7.4): 52819.59
Polar Surface Area: 219 Å2
Polarizability: 91.7±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 770.9±5.0 cm3

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