ChemSpider 2D Image | (3S,6R,9S)-3-Benzyl-16-[(2-isopropoxyethyl)amino]-6-isopropyl-9-methyl-2,5,8,11,15,17-hexaazabicyclo[12.3.1]octadeca-1(18),14,16-triene-4,7,10-trione | C28H41N7O4

(3S,6R,9S)-3-Benzyl-16-[(2-isopropoxyethyl)amino]-6-isopropyl-9-methyl-2,5,8,11,15,17-hexaazabicyclo[12.3.1]octadeca-1(18),14,16-triene-4,7,10-trione

  • Molecular FormulaC28H41N7O4
  • Average mass539.670 Da
  • Monoisotopic mass539.322021 Da
  • ChemSpider ID62721112

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,6R,9S)-3-Benzyl-16-[(2-isopropoxyethyl)amino]-6-isopropyl-9-methyl-2,5,8,11,15,17-hexaazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4,7,10-trion [German] [ACD/IUPAC Name]
(3S,6R,9S)-3-Benzyl-16-[(2-isopropoxyethyl)amino]-6-isopropyl-9-methyl-2,5,8,11,15,17-hexaazabicyclo[12.3.1]octadeca-1(18),14,16-triene-4,7,10-trione [ACD/IUPAC Name]
(3S,6R,9S)-3-Benzyl-16-[(2-isopropoxyéthyl)amino]-6-isopropyl-9-méthyl-2,5,8,11,15,17-hexaazabicyclo[12.3.1]octadéca-1(18),14,16-triène-4,7,10-trione [French] [ACD/IUPAC Name]
2,5,8,11,15,17-Hexaazabicyclo[12.3.1]octadeca-1(18),14,16-triene-4,7,10-trione, 9-methyl-16-[[2-(1-methylethoxy)ethyl]amino]-6-(1-methylethyl)-3-(phenylmethyl)-, (3S,6R,9S)- [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.532
Molar Refractivity: 149.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 0.42
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.07
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 6.96
ACD/KOC (pH 7.4): 127.10
Polar Surface Area: 146 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 480.9±3.0 cm3

Click to predict properties on the Chemicalize site


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