ChemSpider 2D Image | 5,5'-{[(3beta,12beta,14beta,17alpha)-12-{[(2E)-3,4-Dimethyl-2-pentenoyl]oxy}-8,14-dihydroxy-20-oxopregn-5-ene-3,17-diyl]bis(oxy)}bis(5-oxopentanoic acid) | C38H54O13

5,5'-{[(3β,12β,14β,17α)-12-{[(2E)-3,4-Dimethyl-2-pentenoyl]oxy}-8,14-dihydroxy-20-oxopregn-5-ene-3,17-diyl]bis(oxy)}bis(5-oxopentanoic acid)

  • Molecular FormulaC38H54O13
  • Average mass718.828 Da
  • Monoisotopic mass718.356445 Da
  • ChemSpider ID28501189

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

5,5'-{[(3β,12β,14β,17α)-12-{[(2E)-3,4-Dimethyl-2-pentenoyl]oxy}-8,14-dihydroxy-20-oxopregn-5-en-3,17-diyl]bis(oxy)}bis(5-oxopentansäure) [German] [ACD/IUPAC Name]
5,5'-{[(3β,12β,14β,17α)-12-{[(2E)-3,4-Dimethyl-2-pentenoyl]oxy}-8,14-dihydroxy-20-oxopregn-5-ene-3,17-diyl]bis(oxy)}bis(5-oxopentanoic acid) [ACD/IUPAC Name]
Acide 5,5'-{[(3β,12β,14β,17α)-12-{[(2E)-3,4-diméthyl-2-pentenoyl]oxy}-8,14-dihydroxy-20-oxoprégn-5-ène-3,17-diyl]bis(oxy)}bis(5-oxopentanoïque) [French] [ACD/IUPAC Name]
Pentanedioic acid, 1,1'-[(3β,12β,14β,17α)-12-[[(2E)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-8,14-dihydroxy-20-oxopregn-5-ene-3,17-diyl] ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 821.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.0±6.0 kJ/mol
Flash Point: 245.7±27.8 °C
Index of Refraction: 1.572
Molar Refractivity: 181.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 24.52
ACD/KOC (pH 5.5): 99.97
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 211 Å2
Polarizability: 71.8±0.5 10-24cm3
Surface Tension: 60.5±5.0 dyne/cm
Molar Volume: 550.7±5.0 cm3

Click to predict properties on the Chemicalize site


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