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Molecule
Cefamandole Nafate
CAS: 42540-40-9 · C19H18N6NaO6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42540-40-9
- Molecular Formula
- C19H18N6NaO6S2
- Molecular Mass
- 513.51 g/mol
Identifiers
CAS Registry Number
42540-40-9
SMILES
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](OC=O)c3ccccc3)[C@H]2SC1.[Na]
InChI Key
FUWWBXJEMYXCMO-YCLOEFEOSA-N
InChI
InChI=1S/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/t12-,14-,17-;/m1./s1
Names and Synonyms
- Cefamandole Nafate Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-(formyloxy)-2-phenylacetyl]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-[[(formyloxy)phenylacetyl]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)-(formyloxy)phenylacetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, monosodium salt, (6R,7R)- Synonym
- Cefamandole nafate Synonym
- Sodium 7-(D-2-formyloxy-2-phenylacetamido)-3-(1-methyl-1H-tetrazol-5-ylthiomethyl)-3-cephem-4-carboxylate Synonym
- O-Formylcefamandole sodium Synonym
- Cefamandole formate sodium Synonym
- Cephamandole nafate Synonym
- Mandol Synonym
- Kefadol Synonym
- Sodium O-formylcefamandole Synonym
- Neocefal Synonym
- Mandokef Synonym
- Mandolsan Synonym
- Cemandil Synonym
- Pavecef Synonym
- Kefandol Synonym
- Bergacef Synonym
- Cefiran Synonym
- Cefam Synonym
- Fado Synonym
- Lampomandol Synonym
- Cedol Synonym
- Cemado Synonym
- NSC 299588 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 513.51 g/mol | CAS Common Chemistry |
| 513.5130000000001 g/mol | RDKit | |
| 513.513 g/mol | RDKit | |
| 515.515 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=COC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CSC21)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/t12-,14-,17-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FUWWBXJEMYXCMO-YCLOEFEOSA-N | CAS Common Chemistry |
| Melting Point | 190 °C (decomp) | CAS Common Chemistry |
| Name | Cefamandole nafate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| 10 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 160.1 Ų | RDKit |
| LogP | 0.4146000000000012 | RDKit |
| 0.4146 | RDKit | |
| Molar Refractivity | 123.2136 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| Exact Mass | 513.062693576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 513.51 g/mol. Edit any field — others recompute live.
