ChemSpider 2D Image | (3alpha)-3-Hydroxy-3-methylpregnan-20-one | C22H36O2

(3α)-3-Hydroxy-3-methylpregnan-20-one

  • Molecular FormulaC22H36O2
  • Average mass332.520 Da
  • Monoisotopic mass332.271515 Da
  • ChemSpider ID18750002

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(3α)-3-Hydroxy-3-methylpregnan-20-on [German] [ACD/IUPAC Name]
(3α)-3-Hydroxy-3-methylpregnan-20-one [ACD/IUPAC Name]
(3α)-3-Hydroxy-3-méthylprégnan-20-one [French] [ACD/IUPAC Name]
Pregnan-20-one, 3-hydroxy-3-methyl-, (3α)- [ACD/Index Name]
(3a,5a)-3-Hydroxy-3-methyl-pregnan-20-one
[38398-32-2] [RN]
1-[(3R,8R,9S,10S,13S,14S,17S)-3-Hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CCD 1042 |
TU4384700

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

CCD 1042 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      Soluble to 10 mM in DMSO with gentle warming and to 20 mM in ethanol Tocris Bioscience 2531
      Soluble to 100 mM in DMSO and to 100 mM in ethanol Tocris Bioscience 2531
  • Miscellaneous

    • Bio Activity:

      GABAA and A-rho Receptors Tocris Bioscience 2531
      Ion Channels Tocris Bioscience 2531
      Ligand-gated Ion Channels Tocris Bioscience 2531
      Potent positive allosteric modulator of GABAA receptors. Enhances GABA-evoked chloride currents in Xenopus oocytes expressing GABAA receptors (EC50 values are 94, 122 and 213 nM for ?2?1?2L, ?3?1?2L and ?1?1?2L receptors respectively). Exerts anticonvulsive effects in a broad range of animal seizure models. Tocris Bioscience 2531
      Potent positive allosteric modulator of GABAA receptors. Enhances GABA-evoked chloride currents in Xenopus oocytes expressing GABAA receptors (EC50 values are 94, 122 and 213 nM for alpha2beta1gamma2L, alpha3beta1gamma2L and alpha1beta1gamma2L receptors respectively). Exerts anticonvulsive effects in a broad range of animal seizure models. Tocris Bioscience 2531
      Potent, positive allosteric modulator of GABAA receptors Tocris Bioscience 2531

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

Density: 1.0±0.1 g/cm3
Boiling Point: 434.8±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±6.0 kJ/mol
Flash Point: 185.4±13.8 °C
Index of Refraction: 1.518
Molar Refractivity: 97.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2085.25
ACD/KOC (pH 5.5): 8268.93
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2085.25
ACD/KOC (pH 7.4): 8268.93
Polar Surface Area: 37 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 320.8±3.0 cm3

Click to predict properties on the Chemicalize site


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