ChemSpider 2D Image | (1S,7R,8S,11S)-7-Hydroxy-11-(hydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.0~1,9~.0~3,8~]pentadeca-3,5-diene-10,14-dione | C13H14N2O4S2

(1S,7R,8S,11S)-7-Hydroxy-11-(hydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-diene-10,14-dione

  • Molecular FormulaC13H14N2O4S2
  • Average mass326.391 Da
  • Monoisotopic mass326.039490 Da
  • ChemSpider ID21470214

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,7R,8S,11S)-7-Hydroxy-11-(hydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-dien-10,14-dion [German] [ACD/IUPAC Name]
(1S,7R,8S,11S)-7-Hydroxy-11-(hydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-diene-10,14-dione [ACD/IUPAC Name]
(1S,7R,8S,11S)-7-Hydroxy-11-(hydroxyméthyl)-15-méthyl-12,13-dithia-9,15-diazatétracyclo[9.2.2.01,9.03,8]pentadéca-3,5-diène-10,14-dione [French] [ACD/IUPAC Name]
10H-3,10a-(Iminomethano)[1,2,4]dithiazino[4,3-a]indole-4,11(3H)-dione, 5a,6-dihydro-6-hydroxy-3-(hydroxymethyl)-12-methyl-, (3S,5aS,6R,10aS)- [ACD/Index Name]
Gliotoxin from Gliocladium fimbriatum

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

Density: 1.8±0.1 g/cm3
Boiling Point: 699.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.1±6.0 kJ/mol
Flash Point: 377.0±31.5 °C
Index of Refraction: 1.814
Molar Refractivity: 80.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.86
ACD/KOC (pH 5.5): 54.36
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.86
ACD/KOC (pH 7.4): 54.36
Polar Surface Area: 132 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 103.2±5.0 dyne/cm
Molar Volume: 186.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement