ChemSpider 2D Image | (6alpha,8xi,11beta,16alpha,17alpha)-6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17-yl propanoate | C25H31F3O5S

(6α,8ξ,11β,16α,17α)-6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17-yl propanoate

  • Molecular FormulaC25H31F3O5S
  • Average mass500.571 Da
  • Monoisotopic mass500.184418 Da
  • ChemSpider ID49297

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-Difluor-17-{[(fluormethyl)sulfanyl]carbonyl}-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-ylpropanoat
(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propanoate
(6α,8ξ,11β,16α,17α)-6,9-Difluor-17-{[(fluormethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17-ylpropionat [German] [ACD/IUPAC Name]
(6α,8ξ,11β,16α,17α)-6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17-yl propanoate
(6α,8ξ,11β,16α,17α)-6,9-Difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17-yl propionate [ACD/IUPAC Name]
Androsta-1,4-diene-17-carbothioic acid, 6,9-difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)-, S-(fluoromethyl) ester, (6α,8ξ,11β,16α,17α)- [ACD/Index Name]
propanoate de (6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-{[(fluorométhyl)sulfanyl]carbonyl}-11-hydroxy-10,13,16-triméthyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodécahydro-3H-cyclopenta[a]phénant
propanoate de (6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-{[(fluorométhyl)sulfanyl]carbonyl}-11-hydroxy-10,13,16-triméthyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodécahydro-3H-cyclopenta[a]phénanthrén-17-yle
Propionate de (6α,8ξ,11β,16α,17α)-6,9-difluoro-17-{[(fluorométhyl)sulfanyl]carbonyl}-11-hydroxy-16-méthyl-3-oxoandrosta-1,4-dién-17-yle [French] [ACD/IUPAC Name]
(6a,8x,11b,16a,17a)-6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17-yl propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCI 18781 [DBID]
  • Miscellaneous

    • Target Organs:

      Mineralocorticoid receptor antabonist;Estrogen/Progestogen receptor agonist; Glucocorticoid Receptor agonist;PLA inhibitor TargetMol T0188

    • Bio Activity:

      Endocrinology/ Hormones; Enzyme TargetMol T0188
      Mineralocorticoid receptor;Estrogen/Progestogen receptor;Glucocorticoid receptor; Cytosolic PLA2 TargetMol T0188

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

Density: 1.3±0.1 g/cm3
Boiling Point: 568.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.0±6.0 kJ/mol
Flash Point: 297.5±30.1 °C
Index of Refraction: 1.556
Molar Refractivity: 121.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 391.28
ACD/KOC (pH 5.5): 2496.35
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 391.27
ACD/KOC (pH 7.4): 2496.33
Polar Surface Area: 106 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 377.0±5.0 cm3

Click to predict properties on the Chemicalize site


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