ChemSpider 2D Image | N-[2-(Benzylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-[(5S,9R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-11-yl]propanamide | C33H40ClN3O6

N-[2-(Benzylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-[(5S,9R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadec-11-yl]propanamide

  • Molecular FormulaC33H40ClN3O6
  • Average mass610.140 Da
  • Monoisotopic mass609.260559 Da
  • ChemSpider ID34544013

  • defined stereocentres - 3 of 7 defined stereocentres

More details:

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

3,12-Epoxy-1,2-dioxepino[4,3-i]isoquinoline-11(12H)-propanamide, N-(4-chlorophenyl)decahydro-3,6,9-trimethyl-10-oxo-N-[2-oxo-2-[(phenylmethyl)amino]ethyl]-, (6S,9R,12aR)- [ACD/Index Name]
N-[2-(Benzylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-[(5S,9R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadec-11-yl]propanamide [ACD/IUPAC Name]
N-[2-(Benzylamino)-2-oxoéthyl]-N-(4-chlorophényl)-3-[(5S,9R,13R)-1,5,9-triméthyl-10-oxo-14,15,16-trioxa-11-azatétracyclo[10.3.1.04,13.08,13]hexadéc-11-yl]propanamide [French] [ACD/IUPAC Name]
N-[2-(Benzylamino)-2-oxoethyl]-N-(4-chlorphenyl)-3-[(5S,9R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadec-11-yl]propanamid [German] [ACD/IUPAC 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: 793.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.4±3.0 kJ/mol
Flash Point: 433.8±32.9 °C
Index of Refraction: 1.625
Molar Refractivity: 162.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3881.40
ACD/KOC (pH 5.5): 12900.05
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3881.40
ACD/KOC (pH 7.4): 12900.06
Polar Surface Area: 97 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 60.2±5.0 dyne/cm
Molar Volume: 458.9±5.0 cm3

Click to predict properties on the Chemicalize site


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