ChemSpider 2D Image | (3S,6R,9S,12S,18R)-12-Benzyl-6-isopropyl-16-(3-methoxypropanoyl)-3,9,10-trimethyl-18-phenyl-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14-pentone | C35H48N6O7

(3S,6R,9S,12S,18R)-12-Benzyl-6-isopropyl-16-(3-methoxypropanoyl)-3,9,10-trimethyl-18-phenyl-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14-pentone

  • Molecular FormulaC35H48N6O7
  • Average mass664.792 Da
  • Monoisotopic mass664.358459 Da
  • ChemSpider ID71344232

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,6R,9S,12S,18R)-12-Benzyl-6-isopropyl-16-(3-methoxypropanoyl)-3,9,10-trimethyl-18-phenyl-1,4,7,10,13,16-hexaazacyclooctadecan-2,5,8,11,14-penton [German] [ACD/IUPAC Name]
(3S,6R,9S,12S,18R)-12-Benzyl-6-isopropyl-16-(3-methoxypropanoyl)-3,9,10-trimethyl-18-phenyl-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14-pentone [ACD/IUPAC Name]
(3S,6R,9S,12S,18R)-12-Benzyl-6-isopropyl-16-(3-méthoxypropanoyl)-3,9,10-triméthyl-18-phényl-1,4,7,10,13,16-hexaazacyclooctadécane-2,5,8,11,14-pentone [French] [ACD/IUPAC Name]
1,4,7,10,13,16-Hexaazacyclooctadecane-2,5,8,11,14-pentone, 16-(3-methoxy-1-oxopropyl)-3,9,10-trimethyl-6-(1-methylethyl)-18-phenyl-12-(phenylmethyl)-, (3S,6R,9S,12S,18R)- [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: 1009.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.6±3.0 kJ/mol
Flash Point: 564.2±34.3 °C
Index of Refraction: 1.513
Molar Refractivity: 178.3±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.19
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.06
ACD/KOC (pH 5.5): 140.94
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.06
ACD/KOC (pH 7.4): 140.94
Polar Surface Area: 166 Å2
Polarizability: 70.7±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 593.3±3.0 cm3

Click to predict properties on the Chemicalize site


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