ChemSpider 2D Image | 2-(Dimethylamino)ethyl (2E)-3-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]acrylate | C26H43NO4

2-(Dimethylamino)ethyl (2E)-3-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]acrylate

  • Molecular FormulaC26H43NO4
  • Average mass433.624 Da
  • Monoisotopic mass433.319214 Da
  • ChemSpider ID28512157
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(2E)-3-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14-Dihydroxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]acrylate de 2-(diméthylamino)éthyle (non-preferred name) [French] [ACD/IUPAC Name]
2-(Dimethylamino)ethyl (2E)-3-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]acrylate [ACD/IUPAC Name]
2-(Dimethylamino)ethyl-(2E)-3-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]acrylat [German] [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: 543.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.4±6.0 kJ/mol
Flash Point: 282.3±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 124.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.28
ACD/KOC (pH 5.5): 7.78
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 63.20
ACD/KOC (pH 7.4): 383.42
Polar Surface Area: 70 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 375.5±3.0 cm3

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