ChemSpider 2D Image | (2R)-2-[(9Z)-9-Heptadecenoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl (9Z,12Z)-9,12-heptadecadienoate | C43H77O13P

(2R)-2-[(9Z)-9-Heptadecenoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl (9Z,12Z)-9,12-heptadecadienoate

  • Molecular FormulaC43H77O13P
  • Average mass833.037 Da
  • Monoisotopic mass832.510193 Da
  • ChemSpider ID113378098

  • 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)-2-[(9Z)-9-Heptadecenoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl (9Z,12Z)-9,12-heptadecadienoate [ACD/IUPAC Name]
(2R)-2-[(9Z)-9-Heptadecenoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl-(9Z,12Z)-9,12-heptadecadienoat [German] [ACD/IUPAC Name]
(9Z,12Z)-9,12-Heptadécadiénoate de (2R)-2-[(9Z)-9-heptadecenoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyle [French] [ACD/IUPAC Name]
9,12-Heptadecadienoic acid, (2R)-3-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-2-[[(9Z)-1-oxo-9-heptadecen-1-yl]oxy]propyl ester, (9Z,12Z) - [ACD/Index Name]
1-(9Z,12Z-heptadecadienoyl)-2-(9Z-heptadecenoyl)-glycero-3-phospho-(1'-myo-inositol)
PI(17:1_17:2)
PI(17:2(9Z,12Z)/17:1(9Z))
PI(34:3)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 859.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 142.0±6.0 kJ/mol
Flash Point: 473.8±37.1 °C
Index of Refraction: 1.529
Molar Refractivity: 221.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 4
ACD/LogP: 12.67
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 5062.58
ACD/KOC (pH 5.5): 1647.26
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 4373.15
ACD/KOC (pH 7.4): 1422.93
Polar Surface Area: 219 Å2
Polarizability: 87.9±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 718.9±5.0 cm3

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