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Search term: QYGKSQPBIQHUSZ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (1R,9aR)-N-[(6S,9R,12R,15S)-6-Benzyl-12-isopropyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclooctadecan-15-yl]octahydro-2H-quinolizine-1-carboxamide | C35H53N7O6

(1R,9aR)-N-[(6S,9R,12R,15S)-6-Benzyl-12-isopropyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclooctadecan-15-yl]octahydro-2H-quinolizine-1-carboxamide

  • Molecular FormulaC35H53N7O6
  • Average mass667.839 Da
  • Monoisotopic mass667.405762 Da
  • ChemSpider ID71342436

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,9aR)-N-[(6S,9R,12R,15S)-6-Benzyl-12-isopropyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclooctadecan-15-yl]octahydro-2H-chinolizin-1-carboxamid [German] [ACD/IUPAC Name]
(1R,9aR)-N-[(6S,9R,12R,15S)-6-Benzyl-12-isopropyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclooctadecan-15-yl]octahydro-2H-quinolizine-1-carboxamide [ACD/IUPAC Name]
(1R,9aR)-N-[(6S,9R,12R,15S)-6-Benzyl-12-isopropyl-4,9-diméthyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclooctadécan-15-yl]octahydro-2H-quinolizine-1-carboxamide [French] [ACD/IUPAC Name]
2H-Quinolizine-1-carboxamide, N-[(6S,9R,12R,15S)-4,9-dimethyl-12-(1-methylethyl)-2,5,8,11,14-pentaoxo-6-(phenylmethyl)-1,4,7,10,13-pentaazacyclooctadec-15-yl]octahydro-, (1R,9aR)- [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: 1036.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 151.9±3.0 kJ/mol
Flash Point: 580.7±34.3 °C
Index of Refraction: 1.588
Molar Refractivity: 181.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 0.13
ACD/LogD (pH 5.5): -2.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 169 Å2
Polarizability: 71.9±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 539.5±5.0 cm3

Click to predict properties on the Chemicalize site


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