ChemSpider 2D Image | (2E)-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-(3-methoxyphenyl)-2-propen-1-one (non-preferred name ) | C29H38O3

(2E)-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-(3-methoxyphenyl)-2-propen-1-one (non-preferred name )

  • Molecular FormulaC29H38O3
  • Average mass434.610 Da
  • Monoisotopic mass434.282104 Da
  • ChemSpider ID28493311

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2E)-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-(3-methoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-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-(3-methoxyphenyl)-2-propen-1-one (non-preferred name ) [ACD/IUPAC Name]
(2E)-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-(3-méthoxyphényl)-2-propén-1-one (non-preferred name ) [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: 591.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 192.7±23.6 °C
Index of Refraction: 1.589
Molar Refractivity: 128.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 36476.54
ACD/KOC (pH 5.5): 64131.75
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 36476.54
ACD/KOC (pH 7.4): 64131.75
Polar Surface Area: 47 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 380.0±5.0 cm3

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