Glutaryl-7-aminocephalosporanic acid

HCID 446570

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Basic information

CAS: 27920-90-7
Standard SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCC(=O)O)[C@H]2SC1
InChIKey: IXUSDMGLUJZNFO-BXUZGUMPSA-N
Molecular formula: C15H18N2O8S
Average molar mass: 386.4 g/mol
Monoisotopic mass: 386.07838654

Overview

(7R)-7-(4-carboxybutanamido)cephalosporanic acid is a cephalosporin. It is functionally related to a cephalosporanic acid. It is a conjugate acid of a (7R)-7-(4-carboxylatobutanamido)cephalosporanate.

Names & identifiers

Preferred name: Glutaryl-7-aminocephalosporanic acid
IUPAC: (6R,7R)-3-(acetyloxymethyl)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
English name: glutaryl-7-aminocephalosporanic acid
Molecular formula: C15H18N2O8S
Molecular weight: 386.38

Names & synonyms

Glutaryl-7-acaGlutaryl-7-aminocephalosporanic acidGl-7-Aca27920-90-7DTXSID40182197(6R,7R)-3-(acetyloxymethyl)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(6R,7R)-3-(acetyloxymethyl)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acidRefChem:922314DTXCID501046887-Glutarylaminocephalosporanate7BETA-(4CARBOXYBUTANAMIDO) CEPHALOSPORANIC ACID(7R)-7-(4-Carboxybutanamido)cephalosporanate

Show more names

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[(4-carboxy-1-oxobutyl)amino]-8-oxo-, (6R,7R)-

(7R)-7-(4-carboxybutanamido)cephalosporanic acid(6R,7R)-3-[(acetyloxy)methyl]-7-(4-carboxybutanamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(6R,7R)-3-(Acetoxymethyl)-7-(4-carboxybutanamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid(6R,7R)-3-[(acetyloxy)methyl]-7-[(4-carboxybutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidglutaryl-7ACAGlutaryl 7ACAglutaryl 7-ACACefuroxime Impurity C95

Database identifiers

CAS: 27920-90-7
PubChem CID: 446570
DTXSID: DTXSID40182197
ChEBI: CHEBI:41425
Nikkaji: J431.584G

Properties

Computed structural properties

XLogP: -1.7
Topological polar surface area: 176 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 9
Rotatable bonds: 9
Heavy atoms: 26
Formal charge: 0
Complexity: 689

Physicochemical properties

Boiling point: 803.3 · 803.3±65.0 °C(Predicted)
Density: 1.56 · 1.56±0.1 g/cm3(Predicted)
pka: 2.68 · 2.68±0.50(Predicted)

Chemistry & industry

Suppliers3 total

上海梅凯科技有限公司021-68689288 15300790979 · [email protected]

湖北扬信医药科技有限公司15347293736 · [email protected]

广东翁江化学试剂有限公司0751-2815983 13927872582 · [email protected]

Additional notes

DefinitionChEBI: (7R)-7-(4-carboxybutanamido)cephalosporanic acid is a cephalosporin. It is functionally related to a cephalosporanic acid. It is a conjugate acid of a (7R)-7-(4-carboxylatobutanamido)cephalosporanate.