ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl (9Z,9'Z)bis(-9-octadecenoate) | C45H84O16P2

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

  • Molecular FormulaC45H84O16P2
  • Average mass943.086 Da
  • Monoisotopic mass942.523438 Da
  • ChemSpider ID24767855

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 7 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propandiyl-(9Z,9'Z)bis(-9-octadecenoat) [German] [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,5R)-2,3,4,6-tetrahydroxy-5-(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{[(1S,5R)-2,3,4,6-tétrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyle [French] [ACD/IUPAC Name]
9-Octadecenoic acid, (1R)-2-[[hydroxy[[(1S,5R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]methyl]ethyl ester, (9Z)- [ACD/Index Name]
[(1R,3S)-3-{[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid
1,2-Di(9Z-octadecenoyl)-rac-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)
1,2-Dioleoyl-rac-glycero-3-phosphoinositol-phosphate
1-Phosphatidyl-1D-myo-inositol-4-phosphate
Phosphatidylinositol Phosphate(18:1/18:1)
Phosphatidylinositol Phosphate(18:1n9/18:1n9)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 958.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 158.3±6.0 kJ/mol
Flash Point: 533.8±37.1 °C
Index of Refraction: 1.526
Molar Refractivity: 241.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 14.11
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 984.71
ACD/KOC (pH 5.5): 244.44
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 182.82
ACD/KOC (pH 7.4): 45.38
Polar Surface Area: 276 Å2
Polarizability: 95.6±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 785.5±5.0 cm3

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