ChemSpider 2D Image | Benzyl (1R,3aS,5aR,5bR,9R,10aR,10bR,12aR,12bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,10a-pentamethyloctadecahydrodicyclopenta[a,i]phenanthrene-3a(1H)-carboxylate | C36H52O3

Benzyl (1R,3aS,5aR,5bR,9R,10aR,10bR,12aR,12bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,10a-pentamethyloctadecahydrodicyclopenta[a,i]phenanthrene-3a(1H)-carboxylate

  • Molecular FormulaC36H52O3
  • Average mass532.796 Da
  • Monoisotopic mass532.391663 Da
  • ChemSpider ID8849187

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1R,3aS,5aR,5bR,9R,10aR,10bR,12aR,12bR)-9-Hydroxy-1-isopropényl-5a,5b,8,8,10a-pentaméthyloctadécahydrodicyclopenta[a,i]phénanthrène-3a(1H)-carboxylate de benzyle [French] [ACD/IUPAC Name]
Benzyl (1R,3aS,5aR,5bR,9R,10aR,10bR,12aR,12bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,10a-pentamethyloctadecahydrodicyclopenta[a,i]phenanthrene-3a(1H)-carboxylate [ACD/IUPAC Name]
Benzyl-(1R,3aS,5aR,5bR,9R,10aR,10bR,12aR,12bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,10a-pentamethyloctadecahydrodicyclopenta[a,i]phenanthren-3a(1H)-carboxylat [German] [ACD/IUPAC Name]
Dicyclopenta[a,i]phenanthrene-3a(1H)-carboxylic acid, octadecahydro-9-hydroxy-5a,5b,8,8,10a-pentamethyl-1-(1-methylethenyl)-, phenylmethyl ester, (1R,3aS,5aR,5bR,9R,10aR,10bR,12aR,12bR)- [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: 589.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 213.0±18.2 °C
Index of Refraction: 1.548
Molar Refractivity: 157.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 10.59
ACD/LogD (pH 5.5): 9.10
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2111996.50
ACD/LogD (pH 7.4): 9.10
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2111996.50
Polar Surface Area: 47 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 497.1±3.0 cm3

Click to predict properties on the Chemicalize site


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