ChemSpider 2D Image | (13S,17R)-13-Ethyl-17-ethynyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol | C21H26O2

(13S,17R)-13-Ethyl-17-ethynyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

  • Molecular FormulaC21H26O2
  • Average mass310.430 Da
  • Monoisotopic mass310.193268 Da
  • ChemSpider ID31046852

  • defined stereocentres - 2 of 5 defined stereocentres

More details:

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

(13S,17R)-13-Ethyl-17-ethynyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol [ACD/IUPAC Name]
(13S,17R)-13-Éthyl-17-éthynyl-7,8,9,11,12,13,14,15,16,17-décahydro-6H-cyclopenta[a]phénanthrène-3,17-diol [French] [ACD/IUPAC Name]
(13S,17R)-17-Ethinyl-13-ethyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3,17-diol [German] [ACD/IUPAC Name]
14012-72-7 [RN]
18-Methyl ethynyl estradiol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 468.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 214.1±23.3 °C
Index of Refraction: 1.614
Molar Refractivity: 90.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 911.81
ACD/KOC (pH 5.5): 4574.03
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 910.54
ACD/KOC (pH 7.4): 4567.64
Polar Surface Area: 40 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 260.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement