ChemSpider 2D Image | (11beta)-11-Hydroxy-3,20-dioxo-21-(propionylsulfanyl)pregn-4-en-17-yl butyrate | C28H40O6S

(11β)-11-Hydroxy-3,20-dioxo-21-(propionylsulfanyl)pregn-4-en-17-yl butyrate

  • Molecular FormulaC28H40O6S
  • Average mass504.679 Da
  • Monoisotopic mass504.254547 Da
  • ChemSpider ID112725

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(11β)-11-Hydroxy-3,20-dioxo-21-(propionylsulfanyl)pregn-4-en-17-yl butyrate [ACD/IUPAC Name]
(11β)-11-Hydroxy-3,20-dioxo-21-(propionylsulfanyl)pregn-4-en-17-ylbutyrat [German] [ACD/IUPAC Name]
98449-05-9 [RN]
Butanoic acid, (11β)-11-hydroxy-3,20-dioxo-21-[(1-oxopropyl)thio]pregn-4-en-17-yl ester [ACD/Index Name]
Butyrate de (11β)-11-hydroxy-3,20-dioxo-21-(propionylsulfanyl)prégn-4-én-17-yle [French] [ACD/IUPAC Name]
Pregn-4-ene-3,20-dione, 11-hydroxy-17-(1-oxobutoxy)-21-((1-oxopropyl)thio)-, (11β)-
(8S,9S,10R,11S,13S,14S,17R)-11-Hydroxy-10,13-dimethyl-3-oxo-17-(2-(propionylthio)acetyl)-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl butyrate
Butixocort 21-propionate

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

V5R88KKA0L [DBID]
JO 1222 [DBID]
JO-1222 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 620.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.5±6.0 kJ/mol
Flash Point: 329.2±31.5 °C
Index of Refraction: 1.567
Molar Refractivity: 134.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1037.01
ACD/KOC (pH 5.5): 5015.31
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1037.01
ACD/KOC (pH 7.4): 5015.31
Polar Surface Area: 123 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 413.1±5.0 cm3

Click to predict properties on the Chemicalize site


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