ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z,12Z)-9,12-octadecadienoyloxy]propyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate | C45H77O13P

(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z,12Z)-9,12-octadecadienoyloxy]propyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate

  • Molecular FormulaC45H77O13P
  • Average mass857.059 Da
  • Monoisotopic mass856.510193 Da
  • ChemSpider ID113378219

  • 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-[(9Z,12Z)-9,12-octadecadienoyloxy]propyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z,12Z)-9,12-octadecadienoyloxy]propyl-(9Z,12Z,15Z)-9,12,15-octadecatrienoat [German] [ACD/IUPAC Name]
(9Z,12Z,15Z)-9,12,15-Octadécatriénoate de (2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z,12Z)-9,12-octadecadienoyloxy]propyle [French] [ACD/IUPAC Name]
9,12,15-Octadecatrienoic acid, (2R)-3-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-2-[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]propyl est er, (9Z,12Z,15Z)- [ACD/Index Name]
1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phospho-(1'-myo-inositol)
PI(18:2_18:3)
PI(18:3(9Z,12Z,15Z)/18:2(9Z,12Z))
PI(36:5)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 880.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.4±6.0 kJ/mol
Flash Point: 486.3±37.1 °C
Index of Refraction: 1.539
Molar Refractivity: 230.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 4
ACD/LogP: 12.53
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 1482.47
ACD/KOC (pH 5.5): 683.86
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 1280.58
ACD/KOC (pH 7.4): 590.73
Polar Surface Area: 219 Å2
Polarizability: 91.5±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 737.5±5.0 cm3

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