ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl (9Z,9'Z)bis(-9-octadecenoate) | C45H85O19P3

(2R)-3-[(Hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl (9Z,9'Z)bis(-9-octadecenoate)

  • Molecular FormulaC45H85O19P3
  • Average mass1023.066 Da
  • Monoisotopic mass1022.489807 Da
  • ChemSpider ID4470856

  • 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{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propandiyl-(9Z,9'Z)bis(-9-octadecenoat) [German] [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl (9Z,9'Z)bis(-9-octadecenoate) [ACD/IUPAC Name]
(9Z,9'Z)Bis(-9-octadécénoate) de (2R)-3-[(hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyle [French] [ACD/IUPAC Name]
[(2R)-3-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
9-Octadecenoic acid, (1R)-2-[[hydroxy[[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]methyl]ethyl ester, (9Z)- [ACD/Index Name]
Phosphatidylinositol 4,5 Bisphosphate
Phosphatidylinositol-4,5-bisphosphate
phosphatidylinositol-4,5-bisphosphate|PIP2
PIP2
PIP2

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1021.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 169.0±6.0 kJ/mol
Flash Point: 571.6±37.1 °C
Index of Refraction: 1.530
Molar Refractivity: 251.2±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 44
#Rule of 5 Violations: 4
ACD/LogP: 13.40
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 38.87
ACD/KOC (pH 5.5): 12.17
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 99.6±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 813.5±5.0 cm3

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