ChemSpider 2D Image | (2R)-1-[(9Z)-9-Heptadecenoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl (9Z)-9-nonadecenoate | C45H83O13P

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

  • Molecular FormulaC45H83O13P
  • Average mass863.107 Da
  • Monoisotopic mass862.557129 Da
  • ChemSpider ID113378076

  • 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)-9-Heptadecenoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl (9Z)-9-nonadecenoate [ACD/IUPAC Name]
(2R)-1-[(9Z)-9-Heptadecenoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyl-(9Z)-9-nonadecenoat [German] [ACD/IUPAC Name]
(9Z)-9-Nonadécénoate de (2R)-1-[(9Z)-9-heptadecenoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-propanyle [French] [ACD/IUPAC Name]
9-Nonadecenoic acid, (1R)-2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[[(9Z)-1-oxo-9-heptadecen-1-yl]oxy]methyl]ethyl ester, (9Z)- [ACD/Index Name]
1-(9Z-heptadecenoyl)-2-(9Z-nonadecenoyl)-glycero-3-phospho-(1'-myo-inositol)
PI(17:1(9Z)/19:1(9Z))
PI(17:1_19:1)
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: 872.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.1±6.0 kJ/mol
Flash Point: 481.4±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): 8.38
ACD/BCF (pH 5.5): 205984.11
ACD/KOC (pH 5.5): 23377.46
ACD/LogD (pH 7.4): 8.32
ACD/BCF (pH 7.4): 177933.20
ACD/KOC (pH 7.4): 20193.92
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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