ChemSpider 2D Image | (1S,18R)-8-(Cyclohexylacetyl)-20-(ethoxyacetyl)-12,23-dioxa-3,8,20-triazatetracyclo[11.8.3.0~1,18~.0~17,24~]tetracosa-13(24),14,16-trien-4-one | C31H45N3O6

(1S,18R)-8-(Cyclohexylacetyl)-20-(ethoxyacetyl)-12,23-dioxa-3,8,20-triazatetracyclo[11.8.3.01,18.017,24]tetracosa-13(24),14,16-trien-4-one

  • Molecular FormulaC31H45N3O6
  • Average mass555.706 Da
  • Monoisotopic mass555.330811 Da
  • ChemSpider ID107752322

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,18R)-8-(2-Cyclohexylacétyl)-20-(2-éthoxyacétyl)-12,23-dioxa-3,8,20-triazatétracyclo[11.8.3.01,18.017,24]tétracosa-13(24),14,16-trién-4-one [French] [ACD/IUPAC Name]
(1S,18R)-8-(Cyclohexylacetyl)-20-(ethoxyacetyl)-12,23-dioxa-3,8,20-triazatetracyclo[11.8.3.01,18.017,24]tetracosa-13(24),14,16-trien-4-on [German] [ACD/IUPAC Name]
(1S,18R)-8-(Cyclohexylacetyl)-20-(ethoxyacetyl)-12,23-dioxa-3,8,20-triazatetracyclo[11.8.3.01,18.017,24]tetracosa-13(24),14,16-trien-4-one [ACD/IUPAC Name]
4H-6,3a-(Epoxypropanoiminobutanoiminomethano)[1]benzopyrano[3,4-c]pyrrol-18-one, 14-(2-cyclohexylacetyl)-2-(2-ethoxyacetyl)-1,2,3,9b-tetrahydro-, (3aS,9bR)- [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: 771.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.3±3.0 kJ/mol
Flash Point: 420.3±32.9 °C
Index of Refraction: 1.586
Molar Refractivity: 151.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.94
ACD/KOC (pH 5.5): 1268.38
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.94
ACD/KOC (pH 7.4): 1268.38
Polar Surface Area: 97 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 451.1±5.0 cm3

Click to predict properties on the Chemicalize site


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