ChemSpider 2D Image | Pregn-5-ene-20-carboxylic acid, 3-hydroxy-, 1-pyrenylmethyl ester, (3beta,20S)- | C39H44O3

Pregn-5-ene-20-carboxylic acid, 3-hydroxy-, 1-pyrenylmethyl ester, (3β,20S)-

  • Molecular FormulaC39H44O3
  • Average mass560.765 Da
  • Monoisotopic mass560.329041 Da
  • ChemSpider ID115500

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-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]propanoate de 1-pyrénylméthyle [French] [ACD/IUPAC Name]
1-Pyrenylmethyl (2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-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]propanoate [ACD/IUPAC Name]
1-Pyrenylmethyl-(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-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]propanoat [German] [ACD/IUPAC Name]
Pregn-5-ene-20-carboxylic acid, 3-hydroxy-, 1-pyrenylmethyl ester, (3β,20S)-
(3β,20S)-1-Pyrenylmethyl 3-hydroxypregn-5-ene-20-carboxylate
105344-74-9 [RN]
1-Pmhbc
1-Pyrenemethyl-3-hydroxy-22,23-bisnor-5-cholenate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 697.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 261.3±17.3 °C
Index of Refraction: 1.676
Molar Refractivity: 173.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 10.44
ACD/LogD (pH 5.5): 9.52
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3577890.25
ACD/LogD (pH 7.4): 9.52
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3577890.25
Polar Surface Area: 47 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 459.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement