Basic information
- CAS
85416-37-1- Standard SMILES
O=C(CCCC(O)C(=O)O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12- InChIKey
ZUIQRUZRRLGKCT-XTOKZYMASA-N- Molecular formula
- C14H18N2O8S
- Average molar mass
- 374.37 g/mol
- Monoisotopic mass
- 374.07838671
Names & identifiers
- Preferred name
- 7beta-(5-Hydroxy-5-carboxyvarelamido)-3-hydroxymethyl-3-cephem-4-carboxylic acid
- IUPAC
- (6R,7R)-7-[(5-carboxy-5-hydroxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- English name
- 7 beta-(5-hydroxy-5-carboxyvarelamido)-3-hydroxymethyl-3-cephem-4-carboxylic acid
- Molecular formula
- C14H18N2O8S
- Molecular weight
- 374.36
Names & synonyms
85416-37-17-Hchcc7beta-(5-Hydroxy-5-carboxyvarelamido)-3-hydroxymethyl-3-cephem-4-carboxylic acidSCHEMBL30534984DTXSID401005928(6R,7R)-7-[(5-Carboxy-1,5-dihydroxypentylidene)amino]-3-(hydroxymethyl)-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-((5-carboxy-5-hydroxy-1-oxopentyl)amino)-3-(hydroxymethyl)-8-oxo-, (6R-(6alpha,7beta))-7-[(5-Carboxy-1,5-dihydroxypentylidene)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid7 beta-(5-hydroxy-5-carboxyvarelamido)-3-hydroxymethyl-3-cephem-4-carboxylic acid(6R,7R)-7-[(5-carboxy-5-hydroxypentanoyl)amino]-3-(hydroxymethyl)-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-[(5-carboxy-5-hydroxy-1-oxopentyl)amino]-3-(hydroxymethyl)-8-oxo-, [6R-(6α,7β)]- (9CI)
Database identifiers
- CAS
85416-37-1
Properties
Computed structural properties
- XLogP
- -2.5
- Topological polar surface area
- 190 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 634
Physicochemical properties
- Boiling point
- 900.3 · 900.3±65.0 °C(Predicted)
- Density
- 1.68 · 1.68±0.1 g/cm3(Predicted)
- pka
- 2.77 · 2.77±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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