Basic information
- CAS
34409-23-9- Standard SMILES
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3cc[n+](C)cc3)[C@H]2SC1- InChIKey
MVCWQSBQUMRYDD-RHSMWYFYSA-N- Molecular formula
- C18H19N3O6S2
- Average molar mass
- 437.5 g/mol
- Monoisotopic mass
- 437.07152768
Names & identifiers
- Preferred name
- Pyridinium, 4-((2-((3-((acetyloxy)methyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-7-yl)amino)-2-oxoethyl)thio)-1-methyl-, hydroxide, inner salt, (6R-trans)-
- IUPAC
- (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1-methylpyridin-1-ium-4-yl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Names & synonyms
BRN 416785434409-23-9Pyridinium, 4-((2-((3-((acetyloxy)methyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-7-yl)amino)-2-oxoethyl)thio)-1-methyl-, hydroxide, inner salt, (6R-trans)-RefChem:377225DTXSID60955961(6R,7R)-3-[(Acetyloxy)methyl]-7-({1-hydroxy-2-[(1-methylpyridin-4(1H)-ylidene)sulfaniumyl]ethylidene}amino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate3-[(Acetyloxy)methyl]-7-({1-hydroxy-2-[(1-methylpyridin-4(1H)-ylidene)sulfaniumyl]ethylidene}amino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Database identifiers
- CAS
34409-23-9- PubChem CID
- 214840
- DTXSID
DTXSID60955961
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 170 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 730
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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