ChemSpider 2D Image | (1S,5S,6R,9S,20R)-5-Hydroxy-6,20-diisopropyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone | C22H35N3O6S2

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

  • Molecular FormulaC22H35N3O6S2
  • Average mass501.660 Da
  • Monoisotopic mass501.196716 Da
  • ChemSpider ID29397362

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,5S,6R,9S,20R)-5-Hydroxy-6,20-diisopropyl-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)-5-Hydroxy-6,20-diisopropyl-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)-5-Hydroxy-6,20-diisopropyl-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-6,20-bis(1-methylethyl)-, (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: 859.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 141.9±6.0 kJ/mol
Flash Point: 473.4±34.3 °C
Index of Refraction: 1.513
Molar Refractivity: 129.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.26
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.80
ACD/KOC (pH 5.5): 72.79
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.80
ACD/KOC (pH 7.4): 72.79
Polar Surface Area: 184 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 429.9±3.0 cm3

Click to predict properties on the Chemicalize site


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