ChemSpider 2D Image | (3S,9R,10S,13R,14R,17R)-10,13-Dimethyl-17-[(2R,3E)-4-(4-pyridinyl)-3-buten-2-yl]-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol | C28H39NO

(3S,9R,10S,13R,14R,17R)-10,13-Dimethyl-17-[(2R,3E)-4-(4-pyridinyl)-3-buten-2-yl]-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

  • Molecular FormulaC28H39NO
  • Average mass405.615 Da
  • Monoisotopic mass405.303162 Da
  • ChemSpider ID24649184

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(3S,9R,10S,13R,14R,17R)-10,13-Dimethyl-17-[(2R,3E)-4-(4-pyridinyl)-3-buten-2-yl]-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol [ACD/IUPAC Name]
(3S,9R,10S,13R,14R,17R)-10,13-Dimethyl-17-[(2R,3E)-4-(4-pyridinyl)-3-buten-2-yl]-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol [German] [ACD/IUPAC Name]
(3S,9R,10S,13R,14R,17R)-10,13-Diméthyl-17-[(2R,3E)-4-(4-pyridinyl)-3-butén-2-yl]-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-3-ol [French] [ACD/IUPAC Name]
(3S,20R)-20-[(E)-2-(Pyridin-4-yl)-ethenyl]-pregn-7-en-3-ol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 542.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 282.0±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 123.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.21
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 14217.32
ACD/KOC (pH 5.5): 22918.85
ACD/LogD (pH 7.4): 6.47
ACD/BCF (pH 7.4): 47989.12
ACD/KOC (pH 7.4): 77360.25
Polar Surface Area: 33 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 371.1±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement