ChemSpider 2D Image | (23aS)-19-Chloro-6-(2-pyridinylmethyl)-2,3,6,7,10,11,12,13,21,22-decahydro-1H,5H-pyrrolo[1,2-m][1,4,10,13,16]benzoxatetraazacyclononadecine-5,8,14,23(9H,15H,23aH)-tetrone | C27H32ClN5O5

(23aS)-19-Chloro-6-(2-pyridinylmethyl)-2,3,6,7,10,11,12,13,21,22-decahydro-1H,5H-pyrrolo[1,2-m][1,4,10,13,16]benzoxatetraazacyclononadecine-5,8,14,23(9H,15H,23aH)-tetrone

  • Molecular FormulaC27H32ClN5O5
  • Average mass542.026 Da
  • Monoisotopic mass541.209167 Da
  • ChemSpider ID9931795

More details:

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

(23aS)-19-Chlor-6-(2-pyridinylmethyl)-2,3,6,7,10,11,12,13,21,22-decahydro-1H,5H-pyrrolo[1,2-m][1,4,10,13,16]benzoxatetraazacyclononadecin-5,8,14,23(9H,15H,23aH)-tetron [German] [ACD/IUPAC Name]
(23aS)-19-Chloro-6-(2-pyridinylmethyl)-2,3,6,7,10,11,12,13,21,22-decahydro-1H,5H-pyrrolo[1,2-m][1,4,10,13,16]benzoxatetraazacyclononadecine-5,8,14,23(9H,15H,23aH)-tetrone [ACD/IUPAC Name]
(23aS)-19-Chloro-6-(2-pyridinylméthyl)-2,3,6,7,10,11,12,13,21,22-décahydro-1H,5H-pyrrolo[1,2-m][1,4,10,13,16]benzoxatétraazacyclononadécine-5,8,14,23(9H,15H,23aH)-tétrone [French] [ACD/IUPAC Name]
1H,5H-Pyrrolo[1,2-m][1,4,10,13,16]benzoxatetraazacyclononadecine-5,8,14,23(9H,15H,23aH)-tetrone, 19-chloro-2,3,6,7,10,11,12,13,21,22-decahydro-6-(2-pyridinylmethyl)-, (23aS)- [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: 913.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.8±3.0 kJ/mol
Flash Point: 505.9±34.3 °C
Index of Refraction: 1.624
Molar Refractivity: 141.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: -1.58
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 33.79
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.42
ACD/KOC (pH 7.4): 44.76
Polar Surface Area: 130 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 399.5±5.0 cm3

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