ChemSpider 2D Image | (1R,3R,5R,7R,9R,11S)-9-Benzoyl-3-(2-hydroxy-2-propanyl)-4,4,8,8-tetramethyl-11-(3-methyl-2-buten-1-yl)tetracyclo[7.3.1.1~7,11~.0~1,5~]tetradecane-10,12,13-trione | C33H42O5

(1R,3R,5R,7R,9R,11S)-9-Benzoyl-3-(2-hydroxy-2-propanyl)-4,4,8,8-tetramethyl-11-(3-methyl-2-buten-1-yl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione

  • Molecular FormulaC33H42O5
  • Average mass518.684 Da
  • Monoisotopic mass518.303223 Da
  • ChemSpider ID59006666

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,3R,5R,7R,9R,11S)-9-Benzoyl-3-(2-hydroxy-2-propanyl)-4,4,8,8-tetramethyl-11-(3-methyl-2-buten-1-yl)tetracyclo[7.3.1.17,11.01,5]tetradecan-10,12,13-trion [German] [ACD/IUPAC Name]
(1R,3R,5R,7R,9R,11S)-9-Benzoyl-3-(2-hydroxy-2-propanyl)-4,4,8,8-tetramethyl-11-(3-methyl-2-buten-1-yl)tetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione [ACD/IUPAC Name]
(1R,3R,5R,7R,9R,11S)-9-Benzoyl-3-(2-hydroxy-2-propanyl)-4,4,8,8-tétraméthyl-11-(3-méthyl-2-butén-1-yl)tétracyclo[7.3.1.17,11.01,5]tétradécane-10,12,13-trione [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 644.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 357.6±28.0 °C
Index of Refraction: 1.580
Molar Refractivity: 145.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 6.39
ACD/BCF (pH 5.5): 42187.43
ACD/KOC (pH 5.5): 71168.73
ACD/LogD (pH 7.4): 6.39
ACD/BCF (pH 7.4): 42187.43
ACD/KOC (pH 7.4): 71168.73
Polar Surface Area: 89 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 436.3±5.0 cm3

Click to predict properties on the Chemicalize site


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