ChemSpider 2D Image | (2R,5S,11S,17S,20S,23S)-2-Benzyl-20-[(2S)-2-butanyl]-17-isopropyl-25-thia-3,9,15,18,21,26-hexaazatetracyclo[21.2.1.0~5,9~.0~11,15~]hexacos-1(26)-ene-4,10,16,19,22-pentone | C33H46N6O5S

(2R,5S,11S,17S,20S,23S)-2-Benzyl-20-[(2S)-2-butanyl]-17-isopropyl-25-thia-3,9,15,18,21,26-hexaazatetracyclo[21.2.1.05,9.011,15]hexacos-1(26)-ene-4,10,16,19,22-pentone

  • Molecular FormulaC33H46N6O5S
  • Average mass638.820 Da
  • Monoisotopic mass638.325012 Da
  • ChemSpider ID28524331

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R,5S,11S,17S,20S,23S)-2-Benzyl-20-[(2S)-2-butanyl]-17-isopropyl-25-thia-3,9,15,18,21,26-hexaazatetracyclo[21.2.1.05,9.011,15]hexacos-1(26)-en-4,10,16,19,22-penton [German] [ACD/IUPAC Name]
(2R,5S,11S,17S,20S,23S)-2-Benzyl-20-[(2S)-2-butanyl]-17-isopropyl-25-thia-3,9,15,18,21,26-hexaazatetracyclo[21.2.1.05,9.011,15]hexacos-1(26)-ene-4,10,16,19,22-pentone [ACD/IUPAC Name]
(2R,5S,11S,17S,20S,23S)-2-Benzyl-20-[(2S)-2-butanyl]-17-isopropyl-25-thia-3,9,15,18,21,26-hexaazatétracyclo[21.2.1.05,9.011,15]hexacos-1(26)-ène-4,10,16,19,22-pentone [French] [ACD/IUPAC Name]
16H-12,15-Nitrilo-1H,5H-dipyrrolo[2,1-f:2',1'-i][1,4,7,10,13,16]thiapentaazacyclononadecine-5,8,11,18,23(17H,23aH)-pentone, 2,3,6,7,9,10,12,13,18a,19,20,21-dodecahydro-6-(1-methylethyl)-9-[(1S)-1-meth ylpropyl]-16-(phenylmethyl)-, (6S,9S,12S,16R,18aS,23aS)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 947.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.0±3.0 kJ/mol
Flash Point: 526.7±34.3 °C
Index of Refraction: 1.681
Molar Refractivity: 173.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.79
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.28
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.36
Polar Surface Area: 166 Å2
Polarizability: 68.7±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 457.9±7.0 cm3

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