ChemSpider 2D Image | (3beta)-17-(1H-Benzimidazol-1-yl)androsta-5,16-dien-3-yl 4-methylbenzenesulfonate | C33H38N2O3S

(3β)-17-(1H-Benzimidazol-1-yl)androsta-5,16-dien-3-yl 4-methylbenzenesulfonate

  • Molecular FormulaC33H38N2O3S
  • Average mass542.731 Da
  • Monoisotopic mass542.260315 Da
  • ChemSpider ID30829685

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3β)-17-(1H-Benzimidazol-1-yl)androsta-5,16-dien-3-yl 4-methylbenzenesulfonate [ACD/IUPAC Name]
(3β)-17-(1H-Benzimidazol-1-yl)androsta-5,16-dien-3-yl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
4-Méthylbenzènesulfonate de (3β)-17-(1H-benzimidazol-1-yl)androsta-5,16-dién-3-yle [French] [ACD/IUPAC Name]
Androsta-5,16-dien-3-ol, 17-(1H-benzimidazol-1-yl)-, 4-methylbenzenesulfonate (ester), (3β)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 695.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 374.1±34.3 °C
Index of Refraction: 1.675
Molar Refractivity: 155.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 8.32
ACD/LogD (pH 5.5): 7.49
ACD/BCF (pH 5.5): 270722.72
ACD/KOC (pH 5.5): 250807.28
ACD/LogD (pH 7.4): 7.59
ACD/BCF (pH 7.4): 346313.75
ACD/KOC (pH 7.4): 320837.56
Polar Surface Area: 70 Å2
Polarizability: 61.6±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 413.8±7.0 cm3

Click to predict properties on the Chemicalize site


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