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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
Names and Synonyms:
Cefamandole Nafate
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)-
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*)]]-
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)-
Cefamandole nafate
Sodium 7-(D-2-formyloxy-2-phenylacetamido)-3-(1-methyl-1H-tetrazol-5-ylthiomethyl)-3-cephem-4-carboxylate
O-Formylcefamandole sodium
Cefamandole formate sodium
Cephamandole nafate
Mandol
Kefadol
Sodium O-formylcefamandole
Neocefal
Mandokef
Mandolsan
Cemandil
Pavecef
Kefandol
Bergacef
Cefiran
Cefam
Fado
Lampomandol
Cedol
Cemado
NSC 299588
Identifiers:
SMILES:
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](OC=O)c3ccccc3)[C@H]2SC1.[Na]
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
Key Properties
Melting Point
190 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 513.51 g/mol | CAS Common Chemistry |
| 513.5130000000001 g/mol | RDKit | |
| 513.062693576 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 123.2136 | RDKit |
