ChemSpider 2D Image | (2R)-2-(Dodecanoyloxy)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl (11Z)-11-docosenoate | C43H81O13P

(2R)-2-(Dodecanoyloxy)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl (11Z)-11-docosenoate

  • Molecular FormulaC43H81O13P
  • Average mass837.069 Da
  • Monoisotopic mass836.541504 Da
  • ChemSpider ID113378536

  • 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

(11Z)-11-Docosénoate de (2R)-2-(dodecanoyloxy)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyle [French] [ACD/IUPAC Name]
(2R)-2-(Dodecanoyloxy)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl (11Z)-11-docosenoate [ACD/IUPAC Name]
(2R)-2-(Dodecanoyloxy)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl-(11Z)-11-docosenoat [German] [ACD/IUPAC Name]
11-Docosenoic acid, (2R)-3-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-2-[(1-oxododecyl)oxy]propyl ester, (11Z)- [ACD/Index Name]
1-(11Z-docosenoyl)-2-dodecanoyl-glycero-3-phospho-(1'-myo-inositol)
PI(12:0_22:1)
PI(22:1(11Z)/12:0)
PI(34:1)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 847.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 140.0±6.0 kJ/mol
Flash Point: 466.2±37.1 °C
Index of Refraction: 1.518
Molar Refractivity: 222.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 39
#Rule of 5 Violations: 4
ACD/LogP: 13.70
ACD/LogD (pH 5.5): 7.76
ACD/BCF (pH 5.5): 69239.28
ACD/KOC (pH 5.5): 10712.34
ACD/LogD (pH 7.4): 7.69
ACD/BCF (pH 7.4): 59810.28
ACD/KOC (pH 7.4): 9253.53
Polar Surface Area: 219 Å2
Polarizability: 88.0±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 732.2±5.0 cm3

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