ChemSpider 2D Image | Dehydrogliotoxin | C13H12N2O4S2

Dehydrogliotoxin

  • Molecular FormulaC13H12N2O4S2
  • Average mass324.375 Da
  • Monoisotopic mass324.023834 Da
  • ChemSpider ID28288612

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(1R)-7-Hydroxy-11-(hydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-trien-10,14-dion [German] [ACD/IUPAC Name]
(1R)-7-Hydroxy-11-(hydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione [ACD/IUPAC Name]
(1R)-7-Hydroxy-11-(hydroxyméthyl)-15-méthyl-12,13-dithia-9,15-diazatétracyclo[9.2.2.01,9.03,8]pentadéca-3,5,7-triène-10,14-dione [French] [ACD/IUPAC Name]
10H-3,10a-(Iminomethano)[1,2,4]dithiazino[4,3-a]indole-4,11(3H)-dione, 6-hydroxy-3-(hydroxymethyl)-12-methyl-, (10aR)- [ACD/Index Name]
1668-07-1 [RN]
Dehydrogliotoxin

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

EDL6219B5A [DBID]
UNII:EDL6219B5A [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 682.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.1±3.0 kJ/mol
Flash Point: 366.3±31.5 °C
Index of Refraction: 1.856
Molar Refractivity: 80.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.45
ACD/KOC (pH 5.5): 101.24
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.14
ACD/KOC (pH 7.4): 94.36
Polar Surface Area: 132 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 116.5±5.0 dyne/cm
Molar Volume: 178.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement