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Cefetamet Pivoxil Hydrochloride
CAS: 111696-23-2 | C20H26ClN5O7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111696-23-2
Molecular Formula:
C20H26ClN5O7S2
Molecular Mass:
548.04 g/mol
Names and Synonyms:
Cefetamet Pivoxil Hydrochloride
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-methyl-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, hydrochloride (1:1), (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-methyl-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, monohydrochloride, [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-methyl-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, monohydrochloride, (6R,7R)-
Ro 15-8075
Cefetamet pivoxil hydrochloride
Cefetamet (pivaloyloxy)methyl ester hydrochloride
Cefyl
Identifiers:
SMILES:
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(=N)[nH]1.Cl
InChI:
InChI=1S/C20H25N5O7S2.ClH/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4;/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26);1H/b24-11-;/t12-,16-;/m1./s1
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 | 548.04 g/mol | CAS Common Chemistry |
| 548.0430000000002 g/mol | RDKit | |
| 547.0962178520001 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCOC(=O)C(C)(C)C)C1=C(C)CSC2N1C(=O)C2NC(=O)C(=NOC)C=3N=C(SC3)N | CAS Common Chemistry |
| InChI | InChI=1S/C20H25N5O7S2.ClH/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4;/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26);1H/b24-11-;/t12-,16-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XAAOHMIKXULDKJ-IZXJIOGHSA-N | CAS Common Chemistry |
| Name | Cefetamet pivoxil hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 166.73 Ų | RDKit |
| LogP | 1.9321699999999993 | RDKit |
| Molar Refractivity | 131.46820000000005 | RDKit |
