ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-[(9Z)-9-octadecenoyloxy]propyl (6Z,9Z,12Z)-6,9,12-octadecatrienoate | C45H79O13P

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

  • Molecular FormulaC45H79O13P
  • Average mass859.075 Da
  • Monoisotopic mass858.525818 Da
  • ChemSpider ID113378189

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 882.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.7±6.0 kJ/mol
Flash Point: 487.5±37.1 °C
Index of Refraction: 1.533
Molar Refractivity: 231.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 4
ACD/LogP: 13.12
ACD/LogD (pH 5.5): 6.23
ACD/BCF (pH 5.5): 4758.29
ACD/KOC (pH 5.5): 1575.76
ACD/LogD (pH 7.4): 6.16
ACD/BCF (pH 7.4): 4110.35
ACD/KOC (pH 7.4): 1361.19
Polar Surface Area: 219 Å2
Polarizability: 91.6±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 744.2±5.0 cm3

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