ChemSpider 2D Image | GLIONITRIN A | C13H11N3O5S2

GLIONITRIN A

  • Molecular FormulaC13H11N3O5S2
  • Average mass353.374 Da
  • Monoisotopic mass353.014008 Da
  • ChemSpider ID28286042

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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(1S,11S)-11-(Hydroxymethyl)-15-methyl-6-nitro-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]
(1S,11S)-11-(Hydroxymethyl)-15-methyl-6-nitro-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5,7-triene-10,14-dione [ACD/IUPAC Name]
(1S,11S)-11-(Hydroxyméthyl)-15-méthyl-6-nitro-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]
(3S,10aS)-2,3-Dihydro-3-(hydroxymethyl)-2-methyl-7-nitro-10H-3,10a-epidithiopyrazino[1,2-a]indole-1,4-dione
10H-3,10a-(Iminomethano)[1,2,4]dithiazino[4,3-a]indole-4,11(3H)-dione, 3-(hydroxymethyl)-12-methyl-7-nitro-, (3S,10aS)- [ACD/Index Name]
1116153-15-1 [RN]
GLIONITRIN A
(3S,10aS)-3-(hydroxymethyl)-2-methyl-7-nitro-2,3-dihydro-10H-3,10a-epidithiopyrazino[1,2-a]indole-1,4-dione
  • Miscellaneous

    • Chemical Class:

      A pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring. It is an antibiotic isolated from the microbial strains <ital>Sphingomonas</ital> and <ital>Aspergillus fumigatus</ ital>, and exhibits cytotoxic activity against four human cancer cell lines: HCT-116, A549, AGS, and DU145. ChEBI CHEBI:65967
      A pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring. It is an antibiotic isolated from the microbial strains Sphingomonas and Aspergillus fumigatus, and exhibits cytoto xic activity against four human cancer cell lines: HCT-116, A549, AGS, and DU145. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65967, CHEBI:65967

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

Density: 1.8±0.1 g/cm3
Boiling Point: 711.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.2±3.0 kJ/mol
Flash Point: 384.0±32.9 °C
Index of Refraction: 1.829
Molar Refractivity: 84.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.33
ACD/KOC (pH 5.5): 279.06
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.33
ACD/KOC (pH 7.4): 279.06
Polar Surface Area: 157 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 112.6±5.0 dyne/cm
Molar Volume: 192.9±5.0 cm3

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