ChemSpider 2D Image | (1S,5S,6R,9S,15E,20R)-6-[(2S)-2-Butanyl]-5-hydroxy-20-[2-(methylsulfanyl)ethyl]-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone | C23H37N3O6S3

(1S,5S,6R,9S,15E,20R)-6-[(2S)-2-Butanyl]-5-hydroxy-20-[2-(methylsulfanyl)ethyl]-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone

  • Molecular FormulaC23H37N3O6S3
  • Average mass547.751 Da
  • Monoisotopic mass547.184448 Da
  • ChemSpider ID26617104
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1S,5S,6R,9S,15E,20R)-6-[(2S)-2-Butanyl]-5-hydroxy-20-[2-(methylsulfanyl)ethyl]-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-en-3,8,18,21-tetron [German] [ACD/IUPAC Name]
(1S,5S,6R,9S,15E,20R)-6-[(2S)-2-Butanyl]-5-hydroxy-20-[2-(methylsulfanyl)ethyl]-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone [ACD/IUPAC Name]
(1S,5S,6R,9S,15E,20R)-6-[(2S)-2-Butanyl]-5-hydroxy-20-[2-(méthylsulfanyl)éthyl]-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ène-3,8,18,21-tétrone [French] [ACD/IUPAC Name]
2-Oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone, 5-hydroxy-6-[(1S)-1-methylpropyl]-20-[2-(methylthio)ethyl]-, (1S,5S,6R,9S,15E,20R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 903.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 149.1±6.0 kJ/mol
Flash Point: 500.2±34.3 °C
Index of Refraction: 1.526
Molar Refractivity: 142.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.56
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.68
ACD/KOC (pH 5.5): 120.70
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.68
ACD/KOC (pH 7.4): 120.69
Polar Surface Area: 210 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 462.3±3.0 cm3

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