ChemSpider 2D Image | (3S,6R,9S,12R,15S,18R)-6-Isobutyl-3,9,12,15-tetraisopropyl-4,10,16-trimethyl-18-(2-methylbutyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone | C36H63N3O9

(3S,6R,9S,12R,15S,18R)-6-Isobutyl-3,9,12,15-tetraisopropyl-4,10,16-trimethyl-18-(2-methylbutyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

  • Molecular FormulaC36H63N3O9
  • Average mass681.900 Da
  • Monoisotopic mass681.456421 Da
  • ChemSpider ID34546925

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(3S,6R,9S,12R,15S,18R)-6-Isobutyl-3,9,12,15-tetraisopropyl-4,10,16-trimethyl-18-(2-methylbutyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecan-2,5,8,11,14,17-hexon [German] [ACD/IUPAC Name]
(3S,6R,9S,12R,15S,18R)-6-Isobutyl-3,9,12,15-tetraisopropyl-4,10,16-trimethyl-18-(2-methylbutyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone [ACD/IUPAC Name]
(3S,6R,9S,12R,15S,18R)-6-Isobutyl-3,9,12,15-tétraisopropyl-4,10,16-triméthyl-18-(2-méthylbutyl)-1,7,13-trioxa-4,10,16-triazacyclooctadécane-2,5,8,11,14,17-hexone [French] [ACD/IUPAC Name]
1,7,13-Trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone, 4,10,16-trimethyl-6-(2-methylbutyl)-3,9,15,18-tetrakis(1-methylethyl)-12-(2-methylpropyl)-, (3S,6R,9S,12R,15S,18R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 847.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 123.2±3.0 kJ/mol
Flash Point: 466.5±34.3 °C
Index of Refraction: 1.457
Molar Refractivity: 183.0±0.3 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2383.50
ACD/KOC (pH 5.5): 9099.27
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2383.50
ACD/KOC (pH 7.4): 9099.28
Polar Surface Area: 140 Å2
Polarizability: 72.5±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 671.5±3.0 cm3

Click to predict properties on the Chemicalize site


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