ChemSpider 2D Image | (3S,9S,12R)-3-Benzyl-13-(2,3-dihydro-1H-inden-2-ylcarbonyl)-9-isopropyl-7,12-dimethyl-1,4,7,10,13-pentaazacyclohexadecane-2,5,8,11-tetrone | C33H43N5O5

(3S,9S,12R)-3-Benzyl-13-(2,3-dihydro-1H-inden-2-ylcarbonyl)-9-isopropyl-7,12-dimethyl-1,4,7,10,13-pentaazacyclohexadecane-2,5,8,11-tetrone

  • Molecular FormulaC33H43N5O5
  • Average mass589.725 Da
  • Monoisotopic mass589.326416 Da
  • ChemSpider ID71343878

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,9S,12R)-3-Benzyl-13-(2,3-dihydro-1H-inden-2-ylcarbonyl)-9-isopropyl-7,12-dimethyl-1,4,7,10,13-pentaazacyclohexadecan-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(3S,9S,12R)-3-Benzyl-13-(2,3-dihydro-1H-inden-2-ylcarbonyl)-9-isopropyl-7,12-dimethyl-1,4,7,10,13-pentaazacyclohexadecane-2,5,8,11-tetrone [ACD/IUPAC Name]
(3S,9S,12R)-3-Benzyl-13-(2,3-dihydro-1H-indén-2-ylcarbonyl)-9-isopropyl-7,12-diméthyl-1,4,7,10,13-pentaazacyclohexadécane-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
1,4,7,10,13-Pentaazacyclohexadecane-2,5,8,11-tetrone, 13-[(2,3-dihydro-1H-inden-2-yl)carbonyl]-7,12-dimethyl-9-(1-methylethyl)-3-(phenylmethyl)-, (3S,9S,12R)- [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: 927.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.0±3.0 kJ/mol
Flash Point: 514.7±34.3 °C
Index of Refraction: 1.540
Molar Refractivity: 161.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.04
ACD/KOC (pH 5.5): 126.04
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.04
ACD/KOC (pH 7.4): 126.04
Polar Surface Area: 128 Å2
Polarizability: 64.2±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 516.3±3.0 cm3

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