ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(pentadecanoyloxy)-2-propanyl (9Z)-9-heptadecenoate | C41H77O13P

(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(pentadecanoyloxy)-2-propanyl (9Z)-9-heptadecenoate

  • Molecular FormulaC41H77O13P
  • Average mass809.016 Da
  • Monoisotopic mass808.510193 Da
  • ChemSpider ID113377954

  • 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-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(pentadecanoyloxy)-2-propanyl (9Z)-9-heptadecenoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(pentadecanoyloxy)-2-propanyl-(9Z)-9-heptadecenoat [German] [ACD/IUPAC Name]
(9Z)-9-Heptadécénoate de (2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(pentadecanoyloxy)-2-propanyle [French] [ACD/IUPAC Name]
9-Heptadecenoic acid, (1R)-2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxopentadecyl)oxy]methyl]ethyl ester, (9Z)- [ACD/Index Name]
1-pentadecanoyl-2-(9Z-heptadecenoyl)-glycero-3-phospho-(1'-myo-inositol)
PI(15:0/17:1(9Z))
PI(15:0_17:1)
PI(32:1)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 836.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.2±6.0 kJ/mol
Flash Point: 459.6±37.1 °C
Index of Refraction: 1.520
Molar Refractivity: 212.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 4
ACD/LogP: 12.64
ACD/LogD (pH 5.5): 6.96
ACD/BCF (pH 5.5): 17229.05
ACD/KOC (pH 5.5): 3958.06
ACD/LogD (pH 7.4): 6.90
ACD/BCF (pH 7.4): 14882.80
ACD/KOC (pH 7.4): 3419.05
Polar Surface Area: 219 Å2
Polarizability: 84.3±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 700.3±5.0 cm3

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