ChemSpider 2D Image | (3R,6S,9R,12R)-9-Benzyl-3-(4-hydroxybenzyl)-6-isobutyl-4,10,12-trimethyl-3,4,6,7,9,10,12,13-octahydro-1,4,7,10,13-benzopentaazacyclohexadecine-2,5,8,11,14(1H)-pentone | C36H43N5O6

(3R,6S,9R,12R)-9-Benzyl-3-(4-hydroxybenzyl)-6-isobutyl-4,10,12-trimethyl-3,4,6,7,9,10,12,13-octahydro-1,4,7,10,13-benzopentaazacyclohexadecine-2,5,8,11,14(1H)-pentone

  • Molecular FormulaC36H43N5O6
  • Average mass641.756 Da
  • Monoisotopic mass641.321350 Da
  • ChemSpider ID13107661

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,6S,9R,12R)-9-Benzyl-3-(4-hydroxybenzyl)-6-isobutyl-4,10,12-trimethyl-3,4,6,7,9,10,12,13-octahydro-1,4,7,10,13-benzopentaazacyclohexadecin-2,5,8,11,14(1H)-penton [German] [ACD/IUPAC Name]
(3R,6S,9R,12R)-9-Benzyl-3-(4-hydroxybenzyl)-6-isobutyl-4,10,12-trimethyl-3,4,6,7,9,10,12,13-octahydro-1,4,7,10,13-benzopentaazacyclohexadecine-2,5,8,11,14(1H)-pentone [ACD/IUPAC Name]
(3R,6S,9R,12R)-9-Benzyl-3-(4-hydroxybenzyl)-6-isobutyl-4,10,12-triméthyl-3,4,6,7,9,10,12,13-octahydro-1,4,7,10,13-benzopentaazacyclohexadécine-2,5,8,11,14(1H)-pentone [French] [ACD/IUPAC Name]
1,4,7,10,13-Benzopentaazacyclohexadecine-2,5,8,11,14(1H)-pentone, 3,4,6,7,9,10,12,13-octahydro-3-[(4-hydroxyphenyl)methyl]-4,10,12-trimethyl-6-(2-methylpropyl)-9-(phenylmethyl)-, (3R,6S,9R,12R)- [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: 971.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.3±3.0 kJ/mol
Flash Point: 541.1±34.3 °C
Index of Refraction: 1.553
Molar Refractivity: 176.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.98
ACD/KOC (pH 5.5): 513.38
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.85
ACD/KOC (pH 7.4): 511.75
Polar Surface Area: 148 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 552.3±3.0 cm3

Click to predict properties on the Chemicalize site


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