ChemSpider 2D Image | N-Butyl-2-[(5-{4-[3,17-dihydroxyestra-1,3,5(10)-trien-11-yl]phenoxy}pentyl)sulfanyl]-N-methylacetamide | C36H51NO4S

N-Butyl-2-[(5-{4-[3,17-dihydroxyestra-1,3,5(10)-trien-11-yl]phenoxy}pentyl)sulfanyl]-N-methylacetamide

  • Molecular FormulaC36H51NO4S
  • Average mass593.859 Da
  • Monoisotopic mass593.353882 Da
  • ChemSpider ID19983047

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

Acetamide, N-butyl-2-[[5-[4-[3,17-dihydroxyestra-1,3,5(10)-trien-11-yl]phenoxy]pentyl]thio]-N-methyl- [ACD/Index Name]
N-Butyl-2-[(5-{4-[3,17-dihydroxyestra-1,3,5(10)-trien-11-yl]phenoxy}pentyl)sulfanyl]-N-methylacetamid [German] [ACD/IUPAC Name]
N-Butyl-2-[(5-{4-[3,17-dihydroxyestra-1,3,5(10)-trien-11-yl]phenoxy}pentyl)sulfanyl]-N-methylacetamide [ACD/IUPAC Name]
N-Butyl-2-[(5-{4-[3,17-dihydroxyestra-1,3,5(10)-trién-11-yl]phénoxy}pentyl)sulfanyl]-N-méthylacétamide [French] [ACD/IUPAC Name]
134413-34-6 [RN]
N-butyl-2-(5-(4-(3,17-dihydroxyestra-1,3,5(10)-trien-11-yl)phenoxy)pentylthio)-N-methylacetamide
N-Butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 735.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.7±3.0 kJ/mol
Flash Point: 398.8±32.9 °C
Index of Refraction: 1.580
Molar Refractivity: 173.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 8.12
ACD/LogD (pH 5.5): 7.19
ACD/BCF (pH 5.5): 171587.11
ACD/KOC (pH 5.5): 194275.61
ACD/LogD (pH 7.4): 7.19
ACD/BCF (pH 7.4): 171350.28
ACD/KOC (pH 7.4): 194007.45
Polar Surface Area: 95 Å2
Polarizability: 68.7±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 520.7±3.0 cm3

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