ChemSpider 2D Image | (2R,5S,8S)-14-(3,4-Dihydro-2H-chromen-6-ylcarbonyl)-2-isobutyl-5-(4-methoxybenzyl)-7,8-dimethyl-1,4,7,10,14-pentaazacyclooctadecane-3,6,9,18-tetrone | C37H51N5O7

(2R,5S,8S)-14-(3,4-Dihydro-2H-chromen-6-ylcarbonyl)-2-isobutyl-5-(4-methoxybenzyl)-7,8-dimethyl-1,4,7,10,14-pentaazacyclooctadecane-3,6,9,18-tetrone

  • Molecular FormulaC37H51N5O7
  • Average mass677.830 Da
  • Monoisotopic mass677.378845 Da
  • ChemSpider ID71342794

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R,5S,8S)-14-(3,4-Dihydro-2H-chromen-6-ylcarbonyl)-2-isobutyl-5-(4-methoxybenzyl)-7,8-dimethyl-1,4,7,10,14-pentaazacyclooctadecan-3,6,9,18-tetron [German] [ACD/IUPAC Name]
(2R,5S,8S)-14-(3,4-Dihydro-2H-chromen-6-ylcarbonyl)-2-isobutyl-5-(4-methoxybenzyl)-7,8-dimethyl-1,4,7,10,14-pentaazacyclooctadecane-3,6,9,18-tetrone [ACD/IUPAC Name]
(2R,5S,8S)-14-(3,4-Dihydro-2H-chromén-6-ylcarbonyl)-2-isobutyl-5-(4-méthoxybenzyl)-7,8-diméthyl-1,4,7,10,14-pentaazacyclooctadécane-3,6,9,18-tétrone [French] [ACD/IUPAC Name]
1,4,7,10,14-Pentaazacyclooctadecane-3,6,9,18-tetrone, 14-[(3,4-dihydro-2H-1-benzopyran-6-yl)carbonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-, (2R,5S,8S)- [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: 980.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.1±3.0 kJ/mol
Flash Point: 546.7±34.3 °C
Index of Refraction: 1.525
Molar Refractivity: 184.9±0.3 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.63
ACD/KOC (pH 5.5): 248.97
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.63
ACD/KOC (pH 7.4): 248.97
Polar Surface Area: 146 Å2
Polarizability: 73.3±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 603.7±3.0 cm3

Click to predict properties on the Chemicalize site


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