Basic information
- Standard SMILES
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCC(=O)C(=O)O)[C@H]2SC1- InChIKey
UKRMDFPJXIVYCZ-BXUZGUMPSA-N- Molecular formula
- C16H18N2O9S
- Average molar mass
- 414.4 g/mol
Overview
(7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanic acid is a cephalosporin having an acetoxy group at the 3-position and a 5-carboxy-5-oxopentanamido group at the 7-position. It is a conjugate acid of a (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate(2-).
Names & identifiers
- Preferred name
- (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate
- IUPAC
- (6R,7R)-3-(acetyloxymethyl)-7-[(5-carboxy-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Names & synonyms
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate(7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanic acid(7R)-7-(5-carboxy-5-oxopentanoyl)aminocephalosporinic acid(6R,7R)-3-(acetoxymethyl)-7-[(5-carboxy-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(6R,7R)-3-(acetyloxymethyl)-7-[(5-carboxy-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidC04712CHEBI:15838UKRMDFPJXIVYCZ-BXUZGUMPSA-N7-(5-Carboxyl-5-oxopentanyl)-aminocephalosporinateQ270982523-acetoxymethyl-7beta-(5-carboxy-5-oxopentanamido)-3-cephem-4-carboxylic acid
Database identifiers
- PubChem CID
- 440452
- ChEBI
CHEBI:15838- Nikkaji
- J431.585E
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 193 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 10
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 776
Related reactions
1 records
Compound notes
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