ChemSpider 2D Image | (3beta,5beta,16beta,20S)-20-{4-[(2S)-3-Hydroxy-2-methylpropyl]-3-methyl-1,2-oxazol-5-yl}pregnane-3,16-diol | C29H47NO4

(3β,5β,16β,20S)-20-{4-[(2S)-3-Hydroxy-2-methylpropyl]-3-methyl-1,2-oxazol-5-yl}pregnane-3,16-diol

  • Molecular FormulaC29H47NO4
  • Average mass473.688 Da
  • Monoisotopic mass473.350494 Da
  • ChemSpider ID24743979

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3β,5β,16β,20S)-20-{4-[(2S)-3-Hydroxy-2-methylpropyl]-3-methyl-1,2-oxazol-5-yl}pregnan-3,16-diol [German] [ACD/IUPAC Name]
(3β,5β,16β,20S)-20-{4-[(2S)-3-Hydroxy-2-methylpropyl]-3-methyl-1,2-oxazol-5-yl}pregnane-3,16-diol [ACD/IUPAC Name]
(3β,5β,16β,20S)-20-{4-[(2S)-3-Hydroxy-2-méthylpropyl]-3-méthyl-1,2-oxazol-5-yl}prégnane-3,16-diol [French] [ACD/IUPAC Name]
Pregnane-3,16-diol, 20-[4-[(2S)-3-hydroxy-2-methylpropyl]-3-methyl-5-isoxazolyl]-, (3β,5β,16β,20S)- [ACD/Index 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: 611.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 323.6±30.1 °C
Index of Refraction: 1.553
Molar Refractivity: 134.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1200.81
ACD/KOC (pH 5.5): 5570.41
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1200.81
ACD/KOC (pH 7.4): 5570.42
Polar Surface Area: 87 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 419.7±3.0 cm3

Click to predict properties on the Chemicalize site


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