ChemSpider 2D Image | 1-[(3S,8S,9S,10R,13S,14S,17S)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2,4,5-trimethylphenyl)-2-propyn-1-one (non-preferred nam e) | C31H40O2

1-[(3S,8S,9S,10R,13S,14S,17S)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2,4,5-trimethylphenyl)-2-propyn-1-one (non-preferred nam e)

  • Molecular FormulaC31H40O2
  • Average mass444.648 Da
  • Monoisotopic mass444.302826 Da
  • ChemSpider ID58133405

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

1-[(3S,8S,9S,10R,13S,14S,17S)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2,4,5-trimethylphenyl)-2-propin-1-on (non-preferred name ) [German] [ACD/IUPAC Name]
1-[(3S,8S,9S,10R,13S,14S,17S)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2,4,5-trimethylphenyl)-2-propyn-1-one (non-preferred nam e) [ACD/IUPAC Name]
1-[(3S,8S,9S,10R,13S,14S,17S)-3-Hydroxy-10,13-diméthyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-yl]-3-(2,4,5-triméthylphényl)-2-propyn-1-one (non-preferred nam e) [French] [ACD/IUPAC 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: 597.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 329.3±26.6 °C
Index of Refraction: 1.591
Molar Refractivity: 133.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.80
ACD/LogD (pH 5.5): 7.76
ACD/BCF (pH 5.5): 464229.56
ACD/KOC (pH 5.5): 396113.22
ACD/LogD (pH 7.4): 7.76
ACD/BCF (pH 7.4): 464229.56
ACD/KOC (pH 7.4): 396113.22
Polar Surface Area: 37 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 395.3±5.0 cm3

Click to predict properties on the Chemicalize site


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