| CAS Number | 1426397-23-0 |
| Catalog Number | AG00IMET(AGN-PC-0WQULC) |
| Chemical Name | Cefsulodin Sodium Salt Hydrate |
| IUPAC Name | sodium;1-[[(6R,7S)-2-carboxy-8-oxo-7-[[(2S)-2-phenyl-2-sulfonatoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-carboximidate;hydrate |
| InChI | InChI=1S/C22H20N4O8S2.Na.H2O/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12;;/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34);;1H2/q;+1;/p-1/t15-,17-,21+;;/m0../s1 |
| InChI Key | XTRRFIYXAPRYES-BEBRQRMCSA-M |
| MDL Number | MFCD29472517 |
| Molecular Formula | C22H21N4NaO9S2 |
| Molecular Weight | 572.5433 |
| SMILES | [O-]C(C1=C(C[N+]2=CC=C(C(N)=O)C=C2)CS[C@@]([C@@H]3NC([C@@H](C4=CC=CC=C4)S(=O)([O-])=O)=O)([H])N1C3=O)=O.O.[Na+] |
| Synonyms | 1426397-23-0,
AK01050690,
Cefsulodin sodium salt hydrate,
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| Complexity | 1050 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 572.064765g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 572.5g/mol |
| Monoisotopic Mass | 572.064765g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 229Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number