ChemSpider 2D Image | (6S,9R,12R,15S)-15-Amino-6-benzyl-12-isopropyl-4,9-dimethyl-1,4,7,10,13-pentaazacyclooctadecane-2,5,8,11,14-pentone | C25H38N6O5

(6S,9R,12R,15S)-15-Amino-6-benzyl-12-isopropyl-4,9-dimethyl-1,4,7,10,13-pentaazacyclooctadecane-2,5,8,11,14-pentone

  • Molecular FormulaC25H38N6O5
  • Average mass502.606 Da
  • Monoisotopic mass502.290375 Da
  • ChemSpider ID71344304

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(6S,9R,12R,15S)-15-Amino-6-benzyl-12-isopropyl-4,9-dimethyl-1,4,7,10,13-pentaazacyclooctadecan-2,5,8,11,14-penton [German] [ACD/IUPAC Name]
(6S,9R,12R,15S)-15-Amino-6-benzyl-12-isopropyl-4,9-dimethyl-1,4,7,10,13-pentaazacyclooctadecane-2,5,8,11,14-pentone [ACD/IUPAC Name]
(6S,9R,12R,15S)-15-Amino-6-benzyl-12-isopropyl-4,9-diméthyl-1,4,7,10,13-pentaazacyclooctadécane-2,5,8,11,14-pentone [French] [ACD/IUPAC Name]
1,4,7,10,13-Pentaazacyclooctadecane-2,5,8,11,14-pentone, 15-amino-4,9-dimethyl-12-(1-methylethyl)-6-(phenylmethyl)-, (6S,9R,12R,15S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 903.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.3±3.0 kJ/mol
Flash Point: 500.0±34.3 °C
Index of Refraction: 1.499
Molar Refractivity: 133.6±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: -2.06
ACD/LogD (pH 5.5): -3.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.44
Polar Surface Area: 163 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 455.0±3.0 cm3

Click to predict properties on the Chemicalize site


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