ChemSpider 2D Image | (3R,6S,9S,15S)-9-Isobutyl-15-isopropyl-6-(4-methoxybenzyl)-3-methyl-13-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone | C35H53N7O6

(3R,6S,9S,15S)-9-Isobutyl-15-isopropyl-6-(4-methoxybenzyl)-3-methyl-13-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone

  • Molecular FormulaC35H53N7O6
  • Average mass667.839 Da
  • Monoisotopic mass667.405762 Da
  • ChemSpider ID71346542

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,6S,9S,15S)-9-Isobutyl-15-isopropyl-6-(4-methoxybenzyl)-3-methyl-13-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1,4,7,10,13-pentaazacyclopentadecan-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(3R,6S,9S,15S)-9-Isobutyl-15-isopropyl-6-(4-methoxybenzyl)-3-methyl-13-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone [ACD/IUPAC Name]
(3R,6S,9S,15S)-9-Isobutyl-15-isopropyl-6-(4-méthoxybenzyl)-3-méthyl-13-[3-(1,3,5-triméthyl-1H-pyrazol-4-yl)propanoyl]-1,4,7,10,13-pentaazacyclopentadécane-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
1,4,7,10,13-Pentaazacyclopentadecane-2,5,8,11-tetrone, 6-[(4-methoxyphenyl)methyl]-3-methyl-15-(1-methylethyl)-9-(2-methylpropyl)-13-[1-oxo-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propyl]-, (3R,6S,9S,15S)- [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: 979.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.9±3.0 kJ/mol
Flash Point: 545.9±34.3 °C
Index of Refraction: 1.596
Molar Refractivity: 183.4±0.5 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.47
ACD/KOC (pH 5.5): 146.29
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.54
ACD/KOC (pH 7.4): 147.74
Polar Surface Area: 164 Å2
Polarizability: 72.7±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 539.3±7.0 cm3

Click to predict properties on the Chemicalize site


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