ChemSpider 2D Image | (1S,10R,11R)-5-Isopropyl-10,11-dimethyl-15-[(4-methylphenyl)sulfonyl]-15-azatetracyclo[9.3.2.0~1,10~.0~2,7~]hexadeca-2,4,6-triene | C27H35NO2S

(1S,10R,11R)-5-Isopropyl-10,11-dimethyl-15-[(4-methylphenyl)sulfonyl]-15-azatetracyclo[9.3.2.01,10.02,7]hexadeca-2,4,6-triene

  • Molecular FormulaC27H35NO2S
  • Average mass437.637 Da
  • Monoisotopic mass437.238861 Da
  • ChemSpider ID30651967

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,10R,11R)-5-Isopropyl-10,11-dimethyl-15-[(4-methylphenyl)sulfonyl]-15-azatetracyclo[9.3.2.01,10.02,7]hexadeca-2,4,6-trien [German] [ACD/IUPAC Name]
(1S,10R,11R)-5-Isopropyl-10,11-dimethyl-15-[(4-methylphenyl)sulfonyl]-15-azatetracyclo[9.3.2.01,10.02,7]hexadeca-2,4,6-triene [ACD/IUPAC Name]
(1S,10R,11R)-5-Isopropyl-10,11-diméthyl-15-[(4-méthylphényl)sulfonyl]-15-azatétracyclo[9.3.2.01,10.02,7]hexadéca-2,4,6-triène [French] [ACD/IUPAC Name]
2H-4a,1-(Iminomethano)phenanthrene, 1,3,4,9,10,10a-hexahydro-1,10a-dimethyl-7-(1-methylethyl)-11-[(4-methylphenyl)sulfonyl]-, (1R,4aS,10aR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 552.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 287.7±32.9 °C
Index of Refraction: 1.618
Molar Refractivity: 127.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.83
ACD/LogD (pH 5.5): 7.03
ACD/BCF (pH 5.5): 129264.50
ACD/KOC (pH 5.5): 158626.08
ACD/LogD (pH 7.4): 7.03
ACD/BCF (pH 7.4): 129264.50
ACD/KOC (pH 7.4): 158626.08
Polar Surface Area: 46 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 364.1±5.0 cm3

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