Cefalonium
PubChem CID: 21743
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| Compound Synonyms | CEFALONIUM, Cephalonium, 5575-21-3, Cefalonio, Cefalonum, Cefalonium hydrate, Cefalonium [INN], Cefalonium [INN-Latin], Cefalonio [INN-Spanish], Lilly 41071, Cefalonium [INN:BAN], EINECS 226-948-7, Cefalonium (BAN), NSC-759292, BRN 4169337, DTXSID5045388, UNII-K2P920217W, CEFALONIUM [JAN], CEPHALONIUM [MI], (6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate, CEFALONIUM [MART.], CEPHALONIUM [GREEN BOOK], DTXCID3025388, 7-(alpha-Thienylacetamido)-3-(4-carbamoylpyridinomethyl)-3-cephem-4-carboxylic acid, K2P920217W, NSC 759292, (6R,7R)-3-(4-(4-Carbamoyl-1-pyridiniomethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carboxylat, 3-(4-Carbamoylpyridylmethyl)-8-oxo-7-(alpha-(thien-2-yl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-en-2carbonsaeure, Cefalonium (INN-Latin), Cefalonio (INN-Spanish), CEFALONIUM (MART.), (6R,7R)-3-((4-Carbamoylpyridin-1-ium-1-yl)methyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate, 3-(4-Carbamoylpyridylmethyl)-8-oxo-7-(a-(thien-2-yl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, Pyridinium, 4-(aminocarbonyl)-1-[[(6R,7R)-2-carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt, Cephalonium hydrate, NCGC00016657-01, Cepravin D.C., (6R,7R)-3-((4-carbamoylpyridin-1-ium-1-yl)methyl)-8-oxo-7-((2-thiophen-2-ylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate, (6R,7R)-3-((4-Carbamoylpyridinio)methyl)-8-oxo-7-(2-(2-thienyl)acetylamino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate, (6R,7R)-3-[(4-Carbamoylpyridinio)methyl]-8-oxo-7-[2-(2-thienyl)acetylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate, Pyridinium, 4-(aminocarbonyl)-1-(((6R,7R)-2-carboxy-8-oxo-7-((2-thienylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-, inner salt, CAS-5575-21-3, Cepravin (veterinary), Cepravin dry cow (TN), SCHEMBL125252, 5575-21-3 (Anhydrous), CHEMBL2105567, CHEBI:95345, GTPL13609, FMZXNVLFJHCSAF-DNVCBOLYSA-N, HMS1571G13, HMS2098G13, Pharmakon1600-01505997, HY-B1252, Tox21_110548, 1ST12008W, NSC759292, AKOS026749802, Tox21_110548_1, CCG-213999, DB11385, NCGC00179310-01, NCGC00179310-03, DA-51741, DA-62211, Pyridinium, 4-carbamoyl-1-((2-carboxy-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-aza-bicyclo(4.2.0)oct-2-en-3-yl)methyl)- hydroxide, inner salt, TS-07629, AB00513991, CS-0013045, NS00006696, D07634, G86208, AB00513991_02, Q5057218, 226-948-7, Pyridinium, 4-carbamoyl-1-((2-carboxy-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-aza-bicyclo(4.2.0)oct-2-en-3-yl)methyl)-hydroxide, inner salt |
|---|---|
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 806.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a., P0DTD1, Q16236 |
| Iupac Name | (6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C20H18N4O5S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMZXNVLFJHCSAF-DNVCBOLYSA-N |
| Fcsp3 | 0.25 |
| Logs | -1.998 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.55 |
| Compound Name | Cefalonium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.072 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.072 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.724510845161291 |
| Inchi | InChI=1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/t15-,19-/m1/s1 |
| Smiles | C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sargentodoxa Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all