ChemSpider 2D Image | (1R,4R,10R,14S)-4-Benzyl-6,10-dimethyl-16-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-18-oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone | C31H41N7O6

(1R,4R,10R,14S)-4-Benzyl-6,10-dimethyl-16-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-18-oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone

  • Molecular FormulaC31H41N7O6
  • Average mass607.701 Da
  • Monoisotopic mass607.311829 Da
  • ChemSpider ID90304216

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,4R,10R,14S)-4-Benzyl-6,10-dimethyl-16-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-18-oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadecan-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(1R,4R,10R,14S)-4-Benzyl-6,10-dimethyl-16-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-18-oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone [ACD/IUPAC Name]
(1R,4R,10R,14S)-4-Benzyl-6,10-diméthyl-16-[3-(4,5,6,7-tétrahydro-1H-indazol-3-yl)propanoyl]-18-oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadécane-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
18-Oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone, 6,10-dimethyl-16-[1-oxo-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propyl]-4-(phenylmethyl)-, (1R,4R,10R,14S)- [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: 1044.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 153.2±3.0 kJ/mol
Flash Point: 585.7±34.3 °C
Index of Refraction: 1.558
Molar Refractivity: 158.9±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.07
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 46.42
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.60
ACD/KOC (pH 7.4): 48.62
Polar Surface Area: 166 Å2
Polarizability: 63.0±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 492.7±3.0 cm3

Click to predict properties on the Chemicalize site


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