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Molecule
Cefamandole
CAS: 34444-01-4 · C18H18N6O5S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34444-01-4
- Molecular Formula
- C18H18N6O5S2
- Molecular Mass
- 462.51 g/mol
Identifiers
CAS Registry Number
34444-01-4
SMILES
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](O)c3ccccc3)[C@H]2SC1
InChI Key
OLVCFLKTBJRLHI-AXAPSJFSSA-N
InChI
InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1
Names and Synonyms
- Cefamandole Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(hydroxyphenylacetyl)amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, [6R-[6α,7β(R*)]]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-hydroxyphenylacetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7R)- Synonym
- (6R,7R)-7-[[(2R)-2-Hydroxy-2-phenylacetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- Cefadole Synonym
- Cefamandole Synonym
- Cephamandole Synonym
- 3-(1-Methyltetrazol-5-ylthiomethyl)-7-D-mandelamido-3-cephem-4-carboxylic acid Synonym
- Cephadole Synonym
- L-Cefamandole Synonym
- Cefamandol Synonym
- CMT Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 462.51 g/mol | CAS Common Chemistry |
| 462.5130000000001 g/mol | RDKit | |
| 462.513 g/mol | RDKit | |
| 463.507 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(CSC2=NN=NN2C)CSC3N1C(=O)C3NC(=O)C(O)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OLVCFLKTBJRLHI-AXAPSJFSSA-N | CAS Common Chemistry |
| Name | Cefamandole | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 154.03 Ų | RDKit |
| LogP | 0.6147000000000007 | RDKit |
| 0.6147 | RDKit | |
| Molar Refractivity | 112.5294 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 462.0780096759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 462.51 g/mol. Edit any field — others recompute live.
