Basic information
- CAS
74149-39-6- Standard SMILES
CS[C@]1(CO)C(=O)N2c3c(O)cccc3C[C@@]2(SC)C(=O)N1C- InChIKey
BUSZSWVUELPPBM-HUUCEWRRSA-N- Molecular formula
- C15H18N2O4S2
- Average molar mass
- 354.4 g/mol
Overview
Dehydrobis(methylthio)gliotoxin has been reported in Aspergillus fumigatus, Aspergillus sydowii, and Penicillium with data available.
Names & identifiers
- Preferred name
- Dehydrobis(Methylthio)Gliotoxin
- IUPAC
- (3R,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-10H-pyrazino[1,2-a]indole-1,4-dione
- English name
- (3R,10aR)-2,3,10,10a-Tetrahydro-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylthio)pyrazino[1,2-a]indole-1,4-dione
- Molecular formula
- C15H18N2O4S2
- Molecular weight
- 354.44
Names & synonyms
dehydrobis(methylthio)gliotoxin(3R,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-10H-pyrazino(1,2-a)indole-1,4-dione(3R,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-10H-pyrazino[1,2-a]indole-1,4-dioneRefChem:131466CHEMBL1088849BDBM503641105a,6-Dehydrobisdethio-3,10a-bis(methylthio)gliotoxin(3R,10aR)-2,3,10,10a-Tetrahydro-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylthio)pyrazino[1,2-a]indole-1,4-dionePyrazino[1,2-a]indole-1,4-dione, 2,3,10,10a-tetrahydro-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylthio)-, (3R,10aR)-
Database identifiers
- CAS
74149-39-6- ChEMBL
CHEMBL1088849- Nikkaji
- J92.752J
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 534
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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