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Molecule
Cefetamet Pivoxil Hydrochloride
CAS: 111696-23-2 · C20H26ClN5O7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111696-23-2
- Molecular Formula
- C20H26ClN5O7S2
- Molecular Mass
- 548.04 g/mol
Identifiers
CAS Registry Number
111696-23-2
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 Key
XAAOHMIKXULDKJ-IZXJIOGHSA-N
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
Names and Synonyms
- Cefetamet Pivoxil Hydrochloride 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-methyl-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, hydrochloride (1:1), (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-methyl-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, monohydrochloride, [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-methyl-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, monohydrochloride, (6R,7R)- Synonym
- Ro 15-8075 Synonym
- Cefetamet pivoxil hydrochloride Synonym
- Cefetamet (pivaloyloxy)methyl ester hydrochloride Synonym
- Cefyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 548.04 g/mol | CAS Common Chemistry |
| 548.0430000000002 g/mol | RDKit | |
| 548.043 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 |
| 176.16 Ų | chempirical lib | |
| LogP | 1.9321699999999993 | RDKit |
| 1.9322 | RDKit | |
| Molar Refractivity | 131.46820000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 547.0962178520001 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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| 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 = 548.04 g/mol. Edit any field — others recompute live.
