Carbacefoxitin

HCID 56841102

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Basic information

CAS: 62352-21-0
Standard SMILES: CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CC[C@@H]21
InChIKey: ZAVXDHBSJFUOQZ-PIGZYNQJSA-N
Molecular formula: C17H19N3O7S
Average molar mass: 409.4 g/mol
Monoisotopic mass: 409.09437113

Overview

Cephem ring S replaced by CH(2); structure

Names & identifiers

Preferred name: Carbacefoxitin
IUPAC: (6R,7R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Names & synonyms

Carbacefoxitin62352-21-0DTXSID60211397RefChem:123368DTXCID601338881-Azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 2-(((aminocarbonyl)oxy)methyl)-7-methoxy-8-oxo-7-((2-thienylacetyl)amino)-, cis-(+-)-CHEMBL3252125SCHEMBL23583696(6R,7R)-3-[(Carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[2-(thiophen-2-yl)acetamido]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Database identifiers

CAS: 62352-21-0
PubChem CID: 56841102
DTXSID: DTXSID60211397
ChEMBL: CHEMBL3252125

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 177 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 8
Rotatable bonds: 8
Heavy atoms: 28
Formal charge: 0
Complexity: 740

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