ChemSpider 2D Image | (1S,5S,6R,9S,15E,20R)-5-Hydroxy-6-isopropenyl-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone | C20H29N3O6S2

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

  • Molecular FormulaC20H29N3O6S2
  • Average mass471.591 Da
  • Monoisotopic mass471.149780 Da
  • ChemSpider ID26608211

  • 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,15E,20R)-5-Hydroxy-6-isopropenyl-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,15E,20R)-5-Hydroxy-6-isopropenyl-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,15E,20R)-5-Hydroxy-6-isopropényl-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-(1-methylethenyl)-, (1S,5S,6R,9S,15E,20R)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1796688/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 851.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 140.6±6.0 kJ/mol
Flash Point: 468.6±34.3 °C
Index of Refraction: 1.524
Molar Refractivity: 119.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.63
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.49
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.49
Polar Surface Area: 184 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 391.2±3.0 cm3

Click to predict properties on the Chemicalize site


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