ChemSpider 2D Image | (5S,18R)-31-Oxo-20-oxa-2,6,11,13-tetraazahexacyclo[19.6.2.1~2,5~.1~15,19~.0~9,13~.0~24,28~]hentriaconta-1(27),9,11,15,21,23,25,28-octaene-18-carbonitrile | C27H27N5O2

(5S,18R)-31-Oxo-20-oxa-2,6,11,13-tetraazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15,21,23,25,28-octaene-18-carbonitrile

  • Molecular FormulaC27H27N5O2
  • Average mass453.536 Da
  • Monoisotopic mass453.216461 Da
  • ChemSpider ID64873355

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(5S,18R)-31-Oxo-20-oxa-2,6,11,13-tetraazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15,21,23,25,28-octaen-18-carbonitril [German] [ACD/IUPAC Name]
(5S,18R)-31-Oxo-20-oxa-2,6,11,13-tetraazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15,21,23,25,28-octaene-18-carbonitrile [ACD/IUPAC Name]
(5S,18R)-31-Oxo-20-oxa-2,6,11,13-tétraazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]héntriaconta-1(27),9,11,15,21,23,25,28-octaène-18-carbonitrile [French] [ACD/IUPAC Name]
(20s)-19,20,22,23-tetrahydro-19-oxo-5h,21h-18,20-ethano-12,14-etheno-6,10-methenobenz[d]imidazo[4,3-l][1,6,9,13]oxatriazacyclonoadecosine-9-carbonitrile

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 809.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 117.6±3.0 kJ/mol
Flash Point: 443.1±34.3 °C
Index of Refraction: 1.724
Molar Refractivity: 129.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 13.22
ACD/KOC (pH 7.4): 142.14
Polar Surface Area: 83 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 327.2±7.0 cm3

Click to predict properties on the Chemicalize site


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