ChemSpider 2D Image | (6R,21aS)-17-Chloro-6-cyclohexyl-2,3,6,7,10,11,19,20-octahydro-1H,5H-pyrrolo[1,2-k][1,4,8,11,14]benzoxatetraazacycloheptadecine-5,8,12,21(9H,13H,21aH)-tetrone | C25H33ClN4O5

(6R,21aS)-17-Chloro-6-cyclohexyl-2,3,6,7,10,11,19,20-octahydro-1H,5H-pyrrolo[1,2-k][1,4,8,11,14]benzoxatetraazacycloheptadecine-5,8,12,21(9H,13H,21aH)-tetrone

  • Molecular FormulaC25H33ClN4O5
  • Average mass505.006 Da
  • Monoisotopic mass504.213959 Da
  • ChemSpider ID394538

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6R,21aS)-17-Chlor-6-cyclohexyl-2,3,6,7,10,11,19,20-octahydro-1H,5H-pyrrolo[1,2-k][1,4,8,11,14]benzoxatetraazacycloheptadecin-5,8,12,21(9H,13H,21aH)-tetron [German] [ACD/IUPAC Name]
(6R,21aS)-17-Chloro-6-cyclohexyl-2,3,6,7,10,11,19,20-octahydro-1H,5H-pyrrolo[1,2-k][1,4,8,11,14]benzoxatetraazacycloheptadecine-5,8,12,21(9H,13H,21aH)-tetrone [ACD/IUPAC Name]
(6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,20-OCTAHYDRO-1H,5H-PYRROLO[1,2-K][1,4,8,11,14]BENZOXATETRAAZA-CYCLOHEPTADECINE-5,8,12,21(9H,13H,21AH)-TETRONE
(6R,21aS)-17-Chloro-6-cyclohexyl-2,3,6,7,10,11,19,20-octahydro-1H,5H-pyrrolo[1,2-k][1,4,8,11,14]benzoxatétraazacycloheptadécine-5,8,12,21(9H,13H,21aH)-tétrone [French] [ACD/IUPAC Name]
1H,5H-Pyrrolo[1,2-k][1,4,8,11,14]benzoxatetraazacycloheptadecine-5,8,12,21(9H,13H,21aH)-tetrone, 17-chloro-6-cyclohexyl-2,3,6,7,10,11,19,20-octahydro-, (6R,21aS)- [ACD/Index Name]
T76

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

Density: 1.3±0.1 g/cm3
Boiling Point: 874.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 127.1±3.0 kJ/mol
Flash Point: 482.7±34.3 °C
Index of Refraction: 1.606
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -0.68
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.56
ACD/KOC (pH 5.5): 47.85
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.56
ACD/KOC (pH 7.4): 47.85
Polar Surface Area: 117 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 61.1±5.0 dyne/cm
Molar Volume: 378.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement