ChemSpider 2D Image | (2E)-1-[(3S,4aR,5aS,6aS,6bS,9S,9aS,11aS,11bR)-3-Hydroxy-9a,11b-dimethylhexadecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxiren-9-yl]-3-(2-methylphenyl)-2-propen-1-one | C29H38O3

(2E)-1-[(3S,4aR,5aS,6aS,6bS,9S,9aS,11aS,11bR)-3-Hydroxy-9a,11b-dimethylhexadecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxiren-9-yl]-3-(2-methylphenyl)-2-propen-1-one

  • Molecular FormulaC29H38O3
  • Average mass434.610 Da
  • Monoisotopic mass434.282104 Da
  • ChemSpider ID28493401

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2E)-1-[(3S,4aR,5aS,6aS,6bS,9S,9aS,11aS,11bR)-3-Hydroxy-9a,11b-dimethylhexadecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxiren-9-yl]-3-(2-methylphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[(3S,4aR,5aS,6aS,6bS,9S,9aS,11aS,11bR)-3-Hydroxy-9a,11b-dimethylhexadecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxiren-9-yl]-3-(2-methylphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[(3S,4aR,5aS,6aS,6bS,9S,9aS,11aS,11bR)-3-Hydroxy-9a,11b-diméthylhexadécahydrocyclopenta[1,2]phénanthro[8a,9-b]oxirén-9-yl]-3-(2-méthylphényl)-2-propén-1-one [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: 590.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 193.5±20.8 °C
Index of Refraction: 1.600
Molar Refractivity: 126.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3514.91
ACD/KOC (pH 5.5): 12015.99
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3514.91
ACD/KOC (pH 7.4): 12015.99
Polar Surface Area: 50 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 369.0±5.0 cm3

Click to predict properties on the Chemicalize site


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