ChemSpider 2D Image | (4S,19S)-13-Benzoyl-19-benzyl-4-isopropyl-22-methyl-21-oxa-6-thia-3,10,13,18,23,24-hexaazatricyclo[18.2.1.1~5,8~]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione | C34H38N6O5S

(4S,19S)-13-Benzoyl-19-benzyl-4-isopropyl-22-methyl-21-oxa-6-thia-3,10,13,18,23,24-hexaazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione

  • Molecular FormulaC34H38N6O5S
  • Average mass642.768 Da
  • Monoisotopic mass642.262451 Da
  • ChemSpider ID77498199

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,19S)-13-Benzoyl-19-benzyl-4-isopropyl-22-methyl-21-oxa-6-thia-3,10,13,18,23,24-hexaazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraen-2,9,17-trion [German] [ACD/IUPAC Name]
(4S,19S)-13-Benzoyl-19-benzyl-4-isopropyl-22-methyl-21-oxa-6-thia-3,10,13,18,23,24-hexaazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione [ACD/IUPAC Name]
(4S,19S)-13-Benzoyl-19-benzyl-4-isopropyl-22-méthyl-21-oxa-6-thia-3,10,13,18,23,24-hexaazatricyclo[18.2.1.15,8]tétracosa-1(22),5(24),7,20(23)-tétraène-2,9,17-trione [French] [ACD/IUPAC Name]
21-Oxa-6-thia-3,10,13,18,23,24-hexaazatricyclo[18.2.1.15,8]tetracosa-5(24),7,20(23),22-tetraene-2,9,17-trione, 13-benzoyl-22-methyl-4-(1-methylethyl)-19-(phenylmethyl)-, (4S,19S)- [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: 962.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.3±3.0 kJ/mol
Flash Point: 535.8±34.3 °C
Index of Refraction: 1.569
Molar Refractivity: 173.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.17
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.29
ACD/KOC (pH 5.5): 233.45
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.29
ACD/KOC (pH 7.4): 233.45
Polar Surface Area: 175 Å2
Polarizability: 68.8±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 530.0±3.0 cm3

Click to predict properties on the Chemicalize site


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