ChemSpider 2D Image | (4S,18S)-4,7-Dimethyl-18-[2-(methylsulfinyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione | C20H22N6O5S3

(4S,18S)-4,7-Dimethyl-18-[2-(methylsulfinyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

  • Molecular FormulaC20H22N6O5S3
  • Average mass522.621 Da
  • Monoisotopic mass522.081360 Da
  • ChemSpider ID8777469
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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(4S,18S)-4,7-Dimethyl-18-[2-(methylsulfinyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-2,9,16-trion [German] [ACD/IUPAC Name]
(4S,18S)-4,7-Dimethyl-18-[2-(methylsulfinyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione [ACD/IUPAC Name]
(4S,18S)-4,7-Diméthyl-18-[2-(méthylsulfinyl)éthyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatétracyclo[17.2.1.15,8.112,15]tétracosa-1(21),5(24),7,12(23),14,19(22)-hexaène-2,9,16-trione [French] [ACD/IUPAC Name]
6-Oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),7,12(23),14,19(22),21-hexaene-2,9,16-trione, 4,7-dimethyl-18-[2-(methylsulfinyl)ethyl]-, (4S,18S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 1020.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.3±3.0 kJ/mol
Flash Point: 570.8±34.3 °C
Index of Refraction: 1.597
Molar Refractivity: 127.6±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -3.90
ACD/LogD (pH 5.5): -1.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.54
ACD/LogD (pH 7.4): -1.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.54
Polar Surface Area: 232 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 374.4±3.0 cm3

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