ChemSpider 2D Image | (10R,13S,16S)-10-Benzyl-N-(3-hydroxypropyl)-13-isobutyl-N-methyl-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.1~3,7~]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide | C35H42N4O6

(10R,13S,16S)-10-Benzyl-N-(3-hydroxypropyl)-13-isobutyl-N-methyl-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide

  • Molecular FormulaC35H42N4O6
  • Average mass614.731 Da
  • Monoisotopic mass614.310425 Da
  • ChemSpider ID62720897

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(10R,13S,16S)-10-Benzyl-N-(3-hydroxypropyl)-13-isobutyl-N-methyl-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaen-16-carboxamid [German] [ACD/IUPAC Name]
(10R,13S,16S)-10-Benzyl-N-(3-hydroxypropyl)-13-isobutyl-N-methyl-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide [ACD/IUPAC Name]
(10R,13S,16S)-10-Benzyl-N-(3-hydroxypropyl)-13-isobutyl-N-méthyl-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaène-16-carboxamide [French] [ACD/IUPAC Name]
2-Oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-3,5,7(23),18,20,21-hexaene-16-carboxamide, N-(3-hydroxypropyl)-N-methyl-13-(2-methylpropyl)-8,11,14-trioxo-10-(phenylmethyl)-, (10R,13S,16S)- [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: 934.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.4±3.0 kJ/mol
Flash Point: 518.9±34.3 °C
Index of Refraction: 1.554
Molar Refractivity: 169.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.30
ACD/KOC (pH 5.5): 473.04
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.30
ACD/KOC (pH 7.4): 473.04
Polar Surface Area: 137 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 529.1±3.0 cm3

Click to predict properties on the Chemicalize site


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