ChemSpider 2D Image | (1S,5S,6R,9S,20R)-6-[(2S)-2-Butanyl]-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone | C21H33N3O6S2

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

  • Molecular FormulaC21H33N3O6S2
  • Average mass487.633 Da
  • Monoisotopic mass487.181061 Da
  • ChemSpider ID29397237

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1S,5S,6R,9S,20R)-6-[(2S)-2-Butanyl]-5-hydroxy-20-methyl-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,20R)-6-[(2S)-2-Butanyl]-5-hydroxy-20-methyl-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,20R)-6-[(2S)-2-Butanyl]-5-hydroxy-20-méthyl-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-20-methyl-6-[(1S)-1-methylpropyl]-, (1S,5S,6R,9S,20R)- [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: 864.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 142.8±6.0 kJ/mol
Flash Point: 476.8±34.3 °C
Index of Refraction: 1.514
Molar Refractivity: 124.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.08
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.16
ACD/KOC (pH 5.5): 38.82
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.16
ACD/KOC (pH 7.4): 38.82
Polar Surface Area: 184 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 414.3±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement