ChemSpider 2D Image | (2R)-2-[(9Z)-9-Hexadecenoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl (9Z,12Z)-9,12-octadecadienoate | C43H77O13P

(2R)-2-[(9Z)-9-Hexadecenoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl (9Z,12Z)-9,12-octadecadienoate

  • Molecular FormulaC43H77O13P
  • Average mass833.037 Da
  • Monoisotopic mass832.510193 Da
  • ChemSpider ID113378157

  • 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)-2-[(9Z)-9-Hexadecenoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl (9Z,12Z)-9,12-octadecadienoate [ACD/IUPAC Name]
(2R)-2-[(9Z)-9-Hexadecenoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl-(9Z,12Z)-9,12-octadecadienoat [German] [ACD/IUPAC Name]
(9Z,12Z)-9,12-Octadécadiénoate de (2R)-2-[(9Z)-9-hexadecenoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyle [French] [ACD/IUPAC Name]
9,12-Octadecadienoic acid, (2R)-3-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-2-[[(9Z)-1-oxo-9-hexadecen-1-yl]oxy]propyl ester, (9Z,12Z)- [ACD/Index Name]
1-(9Z,12Z-octadecadienoyl)-2-(9Z-hexadecenoyl)-glycero-3-phospho-(1'-myo-inositol)
PI(16:1_18:2)
PI(18:2(9Z,12Z)/16:1(9Z))
PI(34:3)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 859.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 142.0±6.0 kJ/mol
Flash Point: 473.8±37.1 °C
Index of Refraction: 1.529
Molar Refractivity: 221.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 4
ACD/LogP: 12.67
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 3222.04
ACD/KOC (pH 5.5): 1192.05
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 2783.27
ACD/KOC (pH 7.4): 1029.72
Polar Surface Area: 219 Å2
Polarizability: 87.9±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 718.9±5.0 cm3

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