ChemSpider 2D Image | 1-[(2S,4aS,4bR,6aR,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-Dihydroxy-4a,6a,13-trimethylicosahydro-6bH-indeno[2,1-a]phenanthren-6b-yl]ethanone | C26H42O3

1-[(2S,4aS,4bR,6aR,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-Dihydroxy-4a,6a,13-trimethylicosahydro-6bH-indeno[2,1-a]phenanthren-6b-yl]ethanone

  • Molecular FormulaC26H42O3
  • Average mass402.610 Da
  • Monoisotopic mass402.313385 Da
  • ChemSpider ID62394562

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

1-[(2S,4aS,4bR,6aR,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-Dihydroxy-4a,6a,13-trimethylicosahydro-6bH-indeno[2,1-a]phenanthren-6b-yl]ethanon [German] [ACD/IUPAC Name]
1-[(2S,4aS,4bR,6aR,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-Dihydroxy-4a,6a,13-trimethylicosahydro-6bH-indeno[2,1-a]phenanthren-6b-yl]ethanone [ACD/IUPAC Name]
1-[(2S,4aS,4bR,6aR,6bR,10aS,11aS,11bS,13R,13aS)-2,13a-Dihydroxy-4a,6a,13-triméthylicosahydro-6bH-indéno[2,1-a]phénanthrén-6b-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(2S,4aS,4bR,6aR,6bR,10aS,11aS,11bS,13R,13aS)-eicosahydro-2,13a-dihydroxy-4a,6a,13-trimethyl-6bH-indeno[2,1-a]phenanthren-6b-yl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 518.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.0±6.0 kJ/mol
Flash Point: 281.3±22.4 °C
Index of Refraction: 1.551
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3596.93
ACD/KOC (pH 5.5): 12216.04
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3596.93
ACD/KOC (pH 7.4): 12216.04
Polar Surface Area: 58 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 360.8±3.0 cm3

Click to predict properties on the Chemicalize site


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