ChemSpider 2D Image | (7aR,8S,8aR,11R,13aS)-8-Ethyl-11-phenyl-5-(phenylsulfonyl)-5,7a,8,8a,10,11,13a,14-octahydro-13H-[1,3]oxazolo[3'',2'':1',6']pyrido[3',4':4,5]cyclohepta[1,2-b]indol-13-one | C32H30N2O4S

(7aR,8S,8aR,11R,13aS)-8-Ethyl-11-phenyl-5-(phenylsulfonyl)-5,7a,8,8a,10,11,13a,14-octahydro-13H-[1,3]oxazolo[3'',2'':1',6']pyrido[3',4':4,5]cyclohepta[1,2-b]indol-13-one

  • Molecular FormulaC32H30N2O4S
  • Average mass538.657 Da
  • Monoisotopic mass538.192627 Da
  • ChemSpider ID30659119

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(7aR,8S,8aR,11R,13aS)-8-Ethyl-11-phenyl-5-(phenylsulfonyl)-5,7a,8,8a,10,11,13a,14-octahydro-13H-[1,3]oxazolo[3'',2'':1',6']pyrido[3',4':4,5]cyclohepta[1,2-b]indol-13-on [German] [ACD/IUPAC Name]
(7aR,8S,8aR,11R,13aS)-8-Ethyl-11-phenyl-5-(phenylsulfonyl)-5,7a,8,8a,10,11,13a,14-octahydro-13H-[1,3]oxazolo[3'',2'':1',6']pyrido[3',4':4,5]cyclohepta[1,2-b]indol-13-one [ACD/IUPAC Name]
(7aR,8S,8aR,11R,13aS)-8-Éthyl-11-phényl-5-(phénylsulfonyl)-5,7a,8,8a,10,11,13a,14-octahydro-13H-[1,3]oxazolo[3'',2'':1',6']pyrido[3',4':4,5]cyclohepta[1,2-b]indol-13-one [French] [ACD/IUPAC Name]
13H-Oxazolo[3'',2'':1',6']pyrido[3',4':4,5]cyclohept[1,2-b]indol-13-one, 8-ethyl-5,7a,8,8a,10,11,13a,14-octahydro-11-phenyl-5-(phenylsulfonyl)-, (7aR,8S,8aR,11R,13aS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 771.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.4±3.0 kJ/mol
Flash Point: 420.6±35.7 °C
Index of Refraction: 1.702
Molar Refractivity: 151.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 6095.33
ACD/KOC (pH 5.5): 17819.38
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6095.33
ACD/KOC (pH 7.4): 17819.38
Polar Surface Area: 77 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 392.1±7.0 cm3

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