ChemSpider 2D Image | (3Z,8S,9S,10S,13S,14R,17S)-13-Ethyl-17-ethynyl-3-(hydroxyimino)(2,2,4,6,6,10,16,16-~2~H_8_)-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (non-preferred name) | C21H21D8NO2

(3Z,8S,9S,10S,13S,14R,17S)-13-Ethyl-17-ethynyl-3-(hydroxyimino)(2,2,4,6,6,10,16,16-2H8)-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (non-preferred name)

  • Molecular FormulaC21H21D8NO2
  • Average mass335.510 Da
  • Monoisotopic mass335.270050 Da
  • ChemSpider ID111313474

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(3Z,8S,9S,10S,13S,14R,17S)-13-Ethyl-17-ethynyl-3-(hydroxyimino)(2,2,4,6,6,10,16,16-2H8)-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (non-preferred name) [ACD/IUPAC Name]
(3Z,8S,9S,10S,13S,14R,17S)-13-Éthyl-17-éthynyl-3-(hydroxyimino)(2,2,4,6,6,10,16,16-2H8)-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-ol (non-preferred name) [French] [ACD/IUPAC Name]
(3Z,8S,9S,10S,13S,14R,17S)-17-Ethinyl-13-ethyl-3-(hydroxyimino)(2,2,4,6,6,10,16,16-2H8)-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (non-preferred name) [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: 491.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.4±6.0 kJ/mol
Flash Point: 327.1±18.0 °C
Index of Refraction: 1.633
Molar Refractivity: 94.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 724.33
ACD/KOC (pH 5.5): 3879.22
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 724.23
ACD/KOC (pH 7.4): 3878.70
Polar Surface Area: 53 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 264.8±7.0 cm3

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