ChemSpider 2D Image | (4R,11R,17S)-11-Benzyl-17-isopropyl-4,20-dimethyl-13-(phenylacetyl)-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1~5,8~]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione | C34H38N6O5S

(4R,11R,17S)-11-Benzyl-17-isopropyl-4,20-dimethyl-13-(phenylacetyl)-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

  • Molecular FormulaC34H38N6O5S
  • Average mass642.768 Da
  • Monoisotopic mass642.262451 Da
  • ChemSpider ID114947483

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4R,11R,17S)-11-Benzyl-17-isopropyl-4,20-diméthyl-13-(2-phénylacétyl)-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tétraène-2,9,15-trione [French] [ACD/IUPAC Name]
(4R,11R,17S)-11-Benzyl-17-isopropyl-4,20-dimethyl-13-(phenylacetyl)-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraen-2,9,15-trion [German] [ACD/IUPAC Name]
(4R,11R,17S)-11-Benzyl-17-isopropyl-4,20-dimethyl-13-(phenylacetyl)-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione [ACD/IUPAC Name]
19-Oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21),20-tetraene-2,9,15-trione, 4,20-dimethyl-17-(1-methylethyl)-13-(2-phenylacetyl)-11-(phenylmethyl)-, (4R,11R,17S)- [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: 974.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.1±3.0 kJ/mol
Flash Point: 543.0±34.3 °C
Index of Refraction: 1.568
Molar Refractivity: 173.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.04
ACD/KOC (pH 5.5): 253.48
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.04
ACD/KOC (pH 7.4): 253.48
Polar Surface Area: 175 Å2
Polarizability: 68.7±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 529.5±3.0 cm3

Click to predict properties on the Chemicalize site


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