ChemSpider 2D Image | 1-[(Hydroxy{[(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl (9E)-9-octadecenoate | C45H85O13P

1-[(Hydroxy{[(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl (9E)-9-octadecenoate

  • Molecular FormulaC45H85O13P
  • Average mass865.122 Da
  • Monoisotopic mass864.572754 Da
  • ChemSpider ID66424654

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(9E)-9-Octadécénoate de 1-[(hydroxy{[(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
1-[(Hydroxy{[(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl (9E)-9-octadecenoate [ACD/IUPAC Name]
1-[(Hydroxy{[(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)-2-propanyl-(9E)-9-octadecenoat [German] [ACD/IUPAC Name]
9-Octadecenoic acid, 2-[[hydroxy[[(1α,2β,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxooctadecyl)oxy]methyl]ethyl ester, (9E)- [ACD/Index Name]
Phosphatidylinosit

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

Density: 1.1±0.1 g/cm3
Boiling Point: 867.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.3±6.0 kJ/mol
Flash Point: 478.6±37.1 °C
Index of Refraction: 1.517
Molar Refractivity: 231.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 4
ACD/LogP: 14.77
ACD/LogD (pH 5.5): 8.64
ACD/BCF (pH 5.5): 323009.19
ACD/KOC (pH 5.5): 32258.85
ACD/LogD (pH 7.4): 8.57
ACD/BCF (pH 7.4): 279021.81
ACD/KOC (pH 7.4): 27865.84
Polar Surface Area: 219 Å2
Polarizability: 91.7±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 764.2±5.0 cm3

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