ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z)-9-tetradecenoyloxy]-2-propanyl docosanoate | C45H85O13P

(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z)-9-tetradecenoyloxy]-2-propanyl docosanoate

  • Molecular FormulaC45H85O13P
  • Average mass865.122 Da
  • Monoisotopic mass864.572754 Da
  • ChemSpider ID113377945

  • 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-[(9Z)-9-tetradecenoyloxy]-2-propanyl docosanoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z)-9-tetradecenoyloxy]-2-propanyl-docosanoat [German] [ACD/IUPAC Name]
Docosanoate de (2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z)-9-tetradecenoyloxy]-2-propanyle [French] [ACD/IUPAC Name]
Docosanoic acid, (1R)-2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[[(9Z)-1-oxo-9-tetradecen-1-yl]oxy]methyl]ethyl ester [ACD/Index Name]
1-(9Z-tetradecenoyl)-2-docosanoyl-glycero-3-phospho-(1'-myo-inositol)
PI(14:1(9Z)/22:0)
PI(14:1_22:0)
PI(36:1)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 867.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.3±6.0 kJ/mol
Flash Point: 478.6±37.1 °C
Index of Refraction: 1.517
Molar Refractivity: 231.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 4
ACD/LogP: 14.77
ACD/LogD (pH 5.5): 8.80
ACD/BCF (pH 5.5): 431128.59
ACD/KOC (pH 5.5): 39664.63
ACD/LogD (pH 7.4): 8.74
ACD/BCF (pH 7.4): 372417.56
ACD/KOC (pH 7.4): 34263.11
Polar Surface Area: 219 Å2
Polarizability: 91.7±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 764.2±5.0 cm3

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