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Molecule
Cefpodoxime Proxetil
CAS: 87239-81-4 · C21H27N5O9S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87239-81-4
- Molecular Formula
- C21H27N5O9S2
- Molecular Mass
- 557.61 g/mol
Identifiers
CAS Registry Number
87239-81-4
SMILES
COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](N=C(O)/C(=NOC)c3csc(=N)[nH]3)[C@H]2SC1
InChI Key
LTINZAODLRIQIX-FBXRGJNPSA-N
InChI
InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1
Names and Synonyms
- Cefpodoxime Proxetil Common Name
- 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-, 1-[[(1-methylethoxy)carbonyl]oxy]ethyl ester, (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-, 1-[[(1-methylethoxy)carbonyl]oxy]ethyl ester, [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-, 1-[[(1-methylethoxy)carbonyl]oxy]ethyl ester, (6R,7R)- Synonym
- CS 807 (pharmaceutical) Synonym
- CS 807 Synonym
- Cefpodoxime proxetil Synonym
- U 76252 Synonym
- Antibiotic CS 807 Synonym
- RU 51807 Synonym
- Banan Synonym
- (RS)-1-(Isopropoxycarbonyloxy)ethyl (+)-(6R,7R)-7-[2-(2-amino-4-thiazolyl)-2-[(Z)-(methoxyimino]acetamido]-3-methoxymethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Synonym
- Orelox Synonym
- Vantin Synonym
- Otreon Synonym
- Cefodox Synonym
- Cephpodoxime proxetil Synonym
- Cepodem Synonym
- Cefoprox Synonym
- Cefoflam Synonym
- Simplicef Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 557.61 g/mol | CAS Common Chemistry |
| 557.6070000000001 g/mol | RDKit | |
| 557.607 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(OC(=O)C1=C(COC)CSC2N1C(=O)C2NC(=O)C(=NOC)C=3N=C(SC3)N)C)OC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LTINZAODLRIQIX-FBXRGJNPSA-N | CAS Common Chemistry |
| Melting Point | 98-103 °C | CAS Common Chemistry |
| Name | Cefpodoxime proxetil | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 185.18999999999997 Ų | RDKit |
| 185.19 Ų | RDKit | |
| 194.62 Ų | chempirical lib | |
| LogP | 1.4976700000000005 | RDKit |
| 1.4977 | RDKit | |
| 1.35 | chempirical lib | |
| Molar Refractivity | 132.1722 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5238 | RDKit |
| Exact Mass | 557.125019444 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 |
|---|
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 = 557.61 g/mol. Edit any field — others recompute live.
