Cefamandole Impurity 19
Basic information
- CAS
65338-32-1- Standard SMILES
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(O)c3ccccc3)[C@H]2SC1- InChIKey
OLVCFLKTBJRLHI-UJBKNGIVSA-N- Molecular formula
- C18H18N6O5S2
- Average molar mass
- 462.5 g/mol
- Monoisotopic mass
- 462.07801004
Names & identifiers
- Preferred name
- Cefamandole Impurity 19
- IUPAC
- (6R,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- English name
- cefamandole
- Molecular formula
- C18H18N6O5S2
- Molecular weight
- 462.5
Names & synonyms
65338-32-1Cefamandole Impurity 19(R/S)-cefamandoleSCHEMBL14509205DTXSID401100227AKOS015962270AC-16011Q13024940(6R,7R)-7-(2-hydroxy-2-phenylacetamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(hydroxyphenylacetyl)amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, [6R-(6I+/-,7I(2))]-5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(hydroxyphenylacetyl)amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, [6R-(6α,7β)]-5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(hydroxyphenylacetyl)amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, [6R-(6α,7β)]- (9CI)
Database identifiers
- CAS
65338-32-1- PubChem CID
- 36831
- DTXSID
DTXSID401100227
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 201 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 777
Physicochemical properties
- Density
- 1.75 · 1.75±0.1 g/cm3(Predicted)
- pka
- 2.62 · 2.62±0.50(Predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…