ChemSpider 2D Image | 6?-hydroxycortisone | C21H28O6

6?-hydroxycortisone

  • Molecular FormulaC21H28O6
  • Average mass376.443 Da
  • Monoisotopic mass376.188599 Da
  • ChemSpider ID23255192

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,3aS,3bS,5R,9aR,9bS,11aS)-1,5-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione
(6β)-6,17,21-Trihydroxypregn-4-en-3,11,20-trion [German] [ACD/IUPAC Name]
(6β)-6,17,21-Trihydroxypregn-4-ene-3,11,20-trione [ACD/IUPAC Name]
(6β)-6,17,21-Trihydroxyprégn-4-ène-3,11,20-trione [French] [ACD/IUPAC Name]
16355-28-5 [RN]
6?-hydroxycortisone
6β-Hydroxycortisone
Pregn-4-ene-3,11,20-trione, 6,17,21-trihydroxy-, (6β)- [ACD/Index Name]
(6R,8S,9S,10R,13S,14S,17R)-6,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
(6R,8S,9S,10R,13S,14S,17R)-6,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,10,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11(2H,6H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Z40D3IQ900 [DBID]
UNII:Z40D3IQ900 [DBID]
  • Miscellaneous

    • Chemical Class:

      A C<smallsub>21</smallsub>-steroid that is cortisone bearing an additional hydroxy substituent at the 6<stereo>beta</stereo>-position. It is produced as a metabolite of cortisol by cytochrome p450-3A 4 (CYP3A4, an important enzyme involved in the metabolism of a variety of exogenous and endogenous compounds) and can be used to detect moderate and potent CYP3A4 inhibition in vivo. ChEBI CHEBI:139269
      A C21-steroid that is cortisone bearing an additional hydroxy substituent at the 6beta-position. It is produced as a metabolite of cortisol by cytochrome p450-3A; 4 (CYP3A4, an important enzyme invol ved in the metabolism of a variety of exogenous and endogenous compounds) and can be used to detect moderate and potent CYP3A4 inhibition in vivo. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:139269
      A C21-steroid that is cortisone bearing an additional hydroxy substituent at the 6beta-position. It is produced as a metabolite of cortisol by cytochrome p450-3A4 (CYP3A4, an important enzyme involve d in the metabolism of a variety of exogenous and endogenous compounds) and can be used to detect moderate and potent CYP3A4 inhibition in vivo. ChEBI CHEBI:139269

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

Density: 1.4±0.1 g/cm3
Boiling Point: 615.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.6±6.0 kJ/mol
Flash Point: 339.8±28.0 °C
Index of Refraction: 1.604
Molar Refractivity: 95.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.16
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 40.50
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.24
ACD/KOC (pH 7.4): 40.50
Polar Surface Area: 112 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 63.2±5.0 dyne/cm
Molar Volume: 278.2±5.0 cm3

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