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Cefpodoxime Proxetil
CAS: 87239-81-4 | C21H27N5O9S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87239-81-4
Molecular Formula:
C21H27N5O9S2
Molecular Mass:
557.61 g/mol
Names and Synonyms:
Cefpodoxime Proxetil
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)-
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)]]-
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)-
CS 807 (pharmaceutical)
CS 807
Cefpodoxime proxetil
U 76252
Antibiotic CS 807
RU 51807
Banan
(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
Orelox
Vantin
Otreon
Cefodox
Cephpodoxime proxetil
Cepodem
Cefoprox
Cefoflam
Simplicef
Identifiers:
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:
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
Key Properties
Melting Point
98-103 °C
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 | 557.61 g/mol | CAS Common Chemistry |
| 557.6070000000001 g/mol | RDKit | |
| 557.125019444 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 |
| LogP | 1.4976700000000005 | RDKit |
| Molar Refractivity | 132.1722 | RDKit |
