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Molecule
Cefoperazone Sodium
CAS: 62893-20-3 · C25H27N9NaO8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62893-20-3
- Molecular Formula
- C25H27N9NaO8S2
- Molecular Mass
- 668.67 g/mol
Identifiers
CAS Registry Number
62893-20-3
SMILES
CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O.[Na]
InChI Key
NMANBWFYJSWTBZ-WERGMSTESA-N
InChI
InChI=1S/C25H27N9O8S2.Na/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2;/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41);/t15-,16-,22-;/m1./s1
Names and Synonyms
- Cefoperazone Sodium Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, sodium salt (1:1), (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino](4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, monosodium salt, [6R-[6α,7β(R*)]]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino](4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, monosodium salt, (6R,7R)- Synonym
- T 1551 Synonym
- Sodium cefoperazone Synonym
- Cefoperazone sodium Synonym
- Cefoperazone sodium salt Synonym
- Perocef Synonym
- Cefobis Synonym
- Peracef Synonym
- CP 52640-2 Synonym
- Cefobine Synonym
- Farecef Synonym
- Novobiocyl Synonym
- Bioperazone Synonym
- Kefazon Synonym
- Pathozone Synonym
- Dardum Synonym
- Cefoneg Synonym
- Cefazone Synonym
- Cefosint Synonym
- Tomabef Synonym
- Cefogram Synonym
- Cefomycin Synonym
- Myticef Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 668.67 g/mol | CAS Common Chemistry |
| 668.6700000000003 g/mol | RDKit | |
| 670.549 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1=C(CSC2=NN=NN2C)CSC3N1C(=O)C3NC(=O)C(NC(=O)N4C(=O)C(=O)N(CC)CC4)C5=CC=C(O)C=C5 | CAS Common Chemistry |
| InChI | InChI=1S/C25H27N9O8S2.Na/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2;/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41);/t15-,16-,22-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NMANBWFYJSWTBZ-WERGMSTESA-N | CAS Common Chemistry |
| Name | Cefoperazone sodium | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| 12 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 227.23999999999992 Ų | RDKit |
| 227.24 Ų | RDKit | |
| LogP | -0.44809999999999817 | RDKit |
| -0.4481 | RDKit | |
| Molar Refractivity | 161.7601999999997 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 668.1321701040001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 668.67 g/mol. Edit any field — others recompute live.
