ChemSpider 2D Image | glionitrin B | C15H17N3O5S2

glionitrin B

  • Molecular FormulaC15H17N3O5S2
  • Average mass383.443 Da
  • Monoisotopic mass383.060974 Da
  • ChemSpider ID26615525

  • 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

(3S,10aS)-3-(Hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-7-nitro-2,3,10,10a-tetrahydropyrazino[1,2-a]indol-1,4-dion [German] [ACD/IUPAC Name]
(3S,10aS)-3-(Hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-7-nitro-2,3,10,10a-tetrahydropyrazino[1,2-a]indole-1,4-dione [ACD/IUPAC Name]
(3S,10aS)-3-(Hydroxyméthyl)-2-méthyl-3,10a-bis(méthylsulfanyl)-7-nitro-2,3,10,10a-tétrahydropyrazino[1,2-a]indole-1,4-dione [French] [ACD/IUPAC Name]
glionitrin B
Pyrazino[1,2-a]indole-1,4-dione, 2,3,10,10a-tetrahydro-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylthio)-7-nitro-, (3S,10aS)- [ACD/Index Name]
(3S,10aS)-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-7-nitro-10H-pyrazino[1,2-a]indole-1,4-dione
3S,10aS-dithiomethylglionitrin A

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

Density: 1.6±0.1 g/cm3
Boiling Point: 682.3±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: 366.4±31.5 °C
Index of Refraction: 1.716
Molar Refractivity: 95.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.09
ACD/KOC (pH 5.5): 181.99
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.09
ACD/KOC (pH 7.4): 181.99
Polar Surface Area: 157 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 83.6±5.0 dyne/cm
Molar Volume: 244.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement