ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(tetradecanoyloxy)propyl (9Z)-9-octadecenoate | C41H77O13P

(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(tetradecanoyloxy)propyl (9Z)-9-octadecenoate

  • Molecular FormulaC41H77O13P
  • Average mass809.016 Da
  • Monoisotopic mass808.510193 Da
  • ChemSpider ID113378691

  • 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-(tetradecanoyloxy)propyl (9Z)-9-octadecenoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(tetradecanoyloxy)propyl-(9Z)-9-octadecenoat [German] [ACD/IUPAC Name]
(9Z)-9-Octadécénoate de (2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(tetradecanoyloxy)propyle [French] [ACD/IUPAC Name]
9-Octadecenoic acid, (2R)-3-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-2-[(1-oxotetradecyl)oxy]propyl ester, (9Z)- [ACD/Index Name]
1-(9Z-octadecenoyl)-2-tetradecanoyl-glycero-3-phospho-(1'-myo-inositol)
PI(14:0_18:1)
PI(18:1(9Z)/14:0)
PI(32:1)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 836.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.2±6.0 kJ/mol
Flash Point: 459.6±37.1 °C
Index of Refraction: 1.520
Molar Refractivity: 212.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 4
ACD/LogP: 12.64
ACD/LogD (pH 5.5): 6.97
ACD/BCF (pH 5.5): 17475.35
ACD/KOC (pH 5.5): 3998.48
ACD/LogD (pH 7.4): 6.91
ACD/BCF (pH 7.4): 15095.59
ACD/KOC (pH 7.4): 3453.97
Polar Surface Area: 219 Å2
Polarizability: 84.3±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 700.3±5.0 cm3

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