ChemSpider 2D Image | (3R,6S,9R,12S)-19-(2-Hexanyl)-9-isobutyl-3,12-diisopropyl-6-methyl-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone | C30H53N5O7

(3R,6S,9R,12S)-19-(2-Hexanyl)-9-isobutyl-3,12-diisopropyl-6-methyl-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone

  • Molecular FormulaC30H53N5O7
  • Average mass595.771 Da
  • Monoisotopic mass595.394470 Da
  • ChemSpider ID31111271

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(3R,6S,9R,12S)-19-(2-Hexanyl)-9-isobutyl-3,12-diisopropyl-6-methyl-1-oxa-4,7,10,13,16-pentaazacyclononadecan-2,5,8,11,14,17-hexon [German] [ACD/IUPAC Name]
(3R,6S,9R,12S)-19-(2-Hexanyl)-9-isobutyl-3,12-diisopropyl-6-methyl-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone [ACD/IUPAC Name]
(3R,6S,9R,12S)-19-(2-Hexanyl)-9-isobutyl-3,12-diisopropyl-6-méthyl-1-oxa-4,7,10,13,16-pentaazacyclononadécane-2,5,8,11,14,17-hexone [French] [ACD/IUPAC Name]
1-Oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone, 6-methyl-3,12-bis(1-methylethyl)-19-(1-methylpentyl)-9-(2-methylpropyl)-, (3R,6S,9R,12S)- [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: 930.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.5±3.0 kJ/mol
Flash Point: 516.7±34.3 °C
Index of Refraction: 1.453
Molar Refractivity: 157.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.48
ACD/KOC (pH 5.5): 247.21
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.48
ACD/KOC (pH 7.4): 247.21
Polar Surface Area: 172 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 584.0±3.0 cm3

Click to predict properties on the Chemicalize site


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