Cephabacin M3
(6R,7S)-3-[[6-amino-4-[[(2S)-1-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxohexanoyl]oxymethyl]-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Also Known As: Cephabacin M3|Cephabacin M(sub 3)|L-Valinamide, L-alanyl-N-(4-((7-((5-amino-5-carboxy-1-oxopentyl)amino)-2-carboxy-7-methoxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methoxy)-1-(2-amino-2-oxoethyl)-2-hydroxy-4-oxobutyl)-L-ornithyl-L-seryl-, (6R-(6-alpha,7-alpha,7(R*)))-|(6R,7S)-3-[[6-amino-4-[[(2S)-1-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxohexanoyl]oxymethyl]-7-[[(5R)-5-amino-6-hydroxy-6-oxohexanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
| Molecular Formula | C37H60N10O16S |
|---|---|
| Molecular Weight | 932.3909 g/mol |
| LogP | -5.8755 |
| Topological Polar Surface Area | 437.55 Ų |
| Hydrogen Bond Donors | 13 |
| Hydrogen Bond Acceptors | 19 |
| Rotatable Bonds | 28 |
| Exact Mass | 932.3909 |
| Monoisotopic Mass | 932.3909 |
| Heavy Atoms | 64 |
| Complexity | 1800.3055 |
Chemical Identifiers
| CAS Number | 99313-75-4 |
|---|---|
| SMILES | C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C(C)C)NC(CC(=O)N)C(CC(=O)OCC1=C(N2[C@@H]([C@@](C2=O)(NC(=O)CCC[C@H](C(=O)O)N)OC)SC1)C(=O)O)O)N |
Product Overview
Cephabacin M3 (CAS 99313-75-4), with molecular formula C37H60N10O16S and molecular weight 932.3909 g/mol. IUPAC: (6R,7S)-3-[[6-amino-4-[[(2S)-1-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxohexanoyl]oxymethyl]-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.