ChemSpider 2D Image | (2R,2'R)-2,2'-{[(5S,6S,7S,9S,18S)-18-Hydroxy-5,9-dimethyl-19-oxo-6,7-icosanediyl]bis[oxy(2-oxo-2,1-ethanediyl)]}disuccinic acid | C34H56O14

(2R,2'R)-2,2'-{[(5S,6S,7S,9S,18S)-18-Hydroxy-5,9-dimethyl-19-oxo-6,7-icosanediyl]bis[oxy(2-oxo-2,1-ethanediyl)]}disuccinic acid

  • Molecular FormulaC34H56O14
  • Average mass688.800 Da
  • Monoisotopic mass688.367004 Da
  • ChemSpider ID95601756

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R,2'R)-2,2'-{[(5S,6S,7S,9S,18S)-18-Hydroxy-5,9-dimethyl-19-oxo-6,7-icosandiyl]bis[oxy(2-oxo-2,1-ethandiyl)]}dibernsteinsäure [German] [ACD/IUPAC Name]
(2R,2'R)-2,2'-{[(5S,6S,7S,9S,18S)-18-Hydroxy-5,9-dimethyl-19-oxo-6,7-icosanediyl]bis[oxy(2-oxo-2,1-ethanediyl)]}disuccinic acid [ACD/IUPAC Name]
1,2,3-Propanetricarboxylic acid, 1,1'-[(1S,2S)-1-[(2S,11S)-11-hydroxy-2-methyl-12-oxotridecyl]-2-[(1S)-1-methylpentyl]-1,2-ethanediyl] ester, (2R,2'R)- [ACD/Index Name]
Acide (2R,2'R)-2,2'-{[(5S,6S,7S,9S,18S)-18-hydroxy-5,9-diméthyl-19-oxo-6,7-icosanediyl]bis[oxy(2-oxo-2,1-éthanediyl)]}disuccinique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 806.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.5±6.0 kJ/mol
Flash Point: 240.7±27.8 °C
Index of Refraction: 1.508
Molar Refractivity: 170.6±0.3 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 31
#Rule of 5 Violations: 4
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 239 Å2
Polarizability: 67.7±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 572.5±3.0 cm3

Click to predict properties on the Chemicalize site


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