ChemSpider 2D Image | (9R)-9-Isobutyl-18,19-dimethoxy-14-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-4,8,11,14-tetraazatricyclo[14.3.1.1~2,6~]henicosa-1(20),2(21),3,5,16,18-hexaene-7,10-dione | C34H41N7O5

(9R)-9-Isobutyl-18,19-dimethoxy-14-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-4,8,11,14-tetraazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-7,10-dione

  • Molecular FormulaC34H41N7O5
  • Average mass627.733 Da
  • Monoisotopic mass627.316895 Da
  • ChemSpider ID71275957

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(9R)-9-Isobutyl-18,19-dimethoxy-14-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-4,8,11,14-tetraazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaen-7,10-dion [German] [ACD/IUPAC Name]
(9R)-9-Isobutyl-18,19-dimethoxy-14-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-4,8,11,14-tetraazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-7,10-dione [ACD/IUPAC Name]
(9R)-9-Isobutyl-18,19-diméthoxy-14-[4-méthoxy-3-(1H-1,2,4-triazol-1-ylméthyl)benzyl]-4,8,11,14-tétraazatricyclo[14.3.1.12,6]hénicosa-1(20),2(21),3,5,16,18-hexaène-7,10-dione [French] [ACD/IUPAC Name]
4,8,11,14-Tetraazatricyclo[14.3.1.12,6]heneicosa-1(20),2,4,6(21),16,18-hexaene-7,10-dione, 18,19-dimethoxy-14-[[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl]-9-(2-methylpropyl)-, (9R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.630
Molar Refractivity: 174.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.68
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 11.54
ACD/KOC (pH 7.4): 156.39
Polar Surface Area: 133 Å2
Polarizability: 69.2±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 490.9±7.0 cm3

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