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Molecule
Cefpodoxime
CAS: 80210-62-4 · C15H17N5O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80210-62-4
- Molecular Formula
- C15H17N5O6S2
- Molecular Mass
- 427.46 g/mol
Identifiers
CAS Registry Number
80210-62-4
SMILES
COCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)/C(=NOC)c3csc(=N)[nH]3)[C@H]2SC1
InChI Key
WYUSVOMTXWRGEK-HBWVYFAYSA-N
InChI
InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13-/m1/s1
Names and Synonyms
- Cefpodoxime Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-, [6R-[6α,7β(Z)]]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-, (6R,7R)- Synonym
- (6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- R 3763 Synonym
- Cefpodoxime Synonym
- Cefpodoxime acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 427.46 g/mol | CAS Common Chemistry |
| 427.46400000000006 g/mol | RDKit | |
| 427.464 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(COC)CSC2N1C(=O)C2NC(=O)C(=NOC)C=3N=C(SC3)N | CAS Common Chemistry |
| InChI | InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WYUSVOMTXWRGEK-HBWVYFAYSA-N | CAS Common Chemistry |
| Name | Cefpodoxime | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 160.66 Ų | RDKit |
| 170.09 Ų | chempirical lib | |
| LogP | 0.13147000000000164 | RDKit |
| 0.1315 | RDKit | |
| Molar Refractivity | 101.55200000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 427.0620252640001 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
160
140
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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 = 427.46 g/mol. Edit any field — others recompute live.
