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

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

  • Molecular FormulaC45H77O13P
  • Average mass857.059 Da
  • Monoisotopic mass856.510193 Da
  • ChemSpider ID113378162

  • 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,12Z)-9,12-octadecadienoyloxy]-2-propanyl (6Z,9Z,12Z)-6,9,12-octadecatrienoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-propanyl-(6Z,9Z,12Z)-6,9,12-octadecatrienoat [German] [ACD/IUPAC Name]
(6Z,9Z,12Z)-6,9,12-Octadécatriénoate de (2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-propanyle [French] [ACD/IUPAC Name]
6,9,12-Octadecatrienoic acid, (1R)-2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]methyl]eth yl ester, (6Z,9Z,12Z)- [ACD/Index Name]
1-(9Z,12Z-octadecadienoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-glycero-3-phospho-(1'-myo-inositol)
PI(18:2(9Z,12Z)/18:3(6Z,9Z,12Z))
PI(18:2_18:3)
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: 885.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.2±6.0 kJ/mol
Flash Point: 489.3±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: 12.60
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 919.54
ACD/KOC (pH 5.5): 485.85
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 794.34
ACD/KOC (pH 7.4): 419.70
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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