ChemSpider 2D Image | (3R,6S,9S,15S)-13-(2,3-Dimethylbenzoyl)-9-isobutyl-15-isopropyl-6-(4-methoxybenzyl)-3-methyl-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone | C35H49N5O6

(3R,6S,9S,15S)-13-(2,3-Dimethylbenzoyl)-9-isobutyl-15-isopropyl-6-(4-methoxybenzyl)-3-methyl-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone

  • Molecular FormulaC35H49N5O6
  • Average mass635.794 Da
  • Monoisotopic mass635.368286 Da
  • ChemSpider ID71342832

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,6S,9S,15S)-13-(2,3-Dimethylbenzoyl)-9-isobutyl-15-isopropyl-6-(4-methoxybenzyl)-3-methyl-1,4,7,10,13-pentaazacyclopentadecan-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(3R,6S,9S,15S)-13-(2,3-Dimethylbenzoyl)-9-isobutyl-15-isopropyl-6-(4-methoxybenzyl)-3-methyl-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone [ACD/IUPAC Name]
(3R,6S,9S,15S)-13-(2,3-Diméthylbenzoyl)-9-isobutyl-15-isopropyl-6-(4-méthoxybenzyl)-3-méthyl-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, 13-(2,3-dimethylbenzoyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-15-(1-methylethyl)-9-(2-methylpropyl)-, (3R,6S,9S,15S)- [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: 950.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.4±3.0 kJ/mol
Flash Point: 528.3±34.3 °C
Index of Refraction: 1.516
Molar Refractivity: 175.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.20
ACD/KOC (pH 5.5): 319.94
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.20
ACD/KOC (pH 7.4): 319.94
Polar Surface Area: 146 Å2
Polarizability: 69.7±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 582.2±3.0 cm3

Click to predict properties on the Chemicalize site


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