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ChemSpider 2D Image | (2R)-2-[(9Z)-9-Hexadecenoyloxy]-3-[(hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propyl (9Z)-9-octadecenoate | C43H81O19P3

(2R)-2-[(9Z)-9-Hexadecenoyloxy]-3-[(hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propyl (9Z)-9-octadecenoate

  • Molecular FormulaC43H81O19P3
  • Average mass995.013 Da
  • Monoisotopic mass994.458496 Da
  • ChemSpider ID24767963
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 7 defined stereocentres

More details:

Date of deprecation: 15:08, Sep 8, 2015
Reason for deprecation: Deprecate record: 4 undefined stereocentres

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Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(2R)-2-[(9Z)-9-Hexadecenoyloxy]-3-[(hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propyl (9Z)-9-octadecenoate [ACD/IUPAC Name]
(2R)-2-[(9Z)-9-Hexadecenoyloxy]-3-[(hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propyl-(9Z)-9-octadecenoat [German] [ACD/IUPAC Name]
(9Z)-9-Octadécénoate de (2R)-2-[(9Z)-9-hexadecenoyloxy]-3-[(hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propyle [French] [ACD/IUPAC Name]
9-Octadecenoic acid, (2R)-3-[[hydroxy[[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-2-[[(9Z)-1-oxo-9-hexadecen-1-yl]oxy]propyl ester, (9Z)- [ACD/Index Name]
[(1S,3S)-3-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate
Phosphatidylinositol Diphosphate(18:1/16:1)
Phosphatidylinositol Diphosphate(18:1n9/16:1n7)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 1009.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 166.9±6.0 kJ/mol
Flash Point: 564.3±37.1 °C
Index of Refraction: 1.531
Molar Refractivity: 242.0±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 12.34
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 2.55
ACD/KOC (pH 5.5): 1.73
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 95.9±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 781.6±5.0 cm3

Click to predict properties on the Chemicalize site