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Search term: ZCNFWTQDZASUAH (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (2R)-1-[(9Z,12Z)-9,12-Heptadecadienoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl nonadecanoate | C45H83O13P

(2R)-1-[(9Z,12Z)-9,12-Heptadecadienoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl nonadecanoate

  • Molecular FormulaC45H83O13P
  • Average mass863.107 Da
  • Monoisotopic mass862.557129 Da
  • ChemSpider ID113378105

  • 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-[(9Z,12Z)-9,12-Heptadecadienoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl nonadecanoate [ACD/IUPAC Name]
(2R)-1-[(9Z,12Z)-9,12-Heptadecadienoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl-nonadecanoat [German] [ACD/IUPAC Name]
Nonadécanoate de (2R)-1-[(9Z,12Z)-9,12-heptadecadienoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyle [French] [ACD/IUPAC Name]
Nonadecanoic 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-heptadecadien-1-yl]oxy]methyl]ethyl ester [ACD/Index Name]
1-(9Z,12Z-heptadecadienoyl)-2-nonadecanoyl-glycero-3-phospho-(1'-myo-inositol)
PI(17:2(9Z,12Z)/19:0)
PI(17:2_19:0)
PI(36:2)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 870.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.7±6.0 kJ/mol
Flash Point: 480.2±37.1 °C
Index of Refraction: 1.522
Molar Refractivity: 231.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 14.25
ACD/LogD (pH 5.5): 8.15
ACD/BCF (pH 5.5): 138285.66
ACD/KOC (pH 5.5): 17576.22
ACD/LogD (pH 7.4): 8.09
ACD/BCF (pH 7.4): 119453.92
ACD/KOC (pH 7.4): 15182.69
Polar Surface Area: 219 Å2
Polarizability: 91.7±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 757.5±5.0 cm3

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