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Molecule
Cefteram Pivoxil
CAS: 82547-81-7 · C22H27N9O7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82547-81-7
- Molecular Formula
- C22H27N9O7S2
- Molecular Mass
- 593.65 g/mol
Identifiers
CAS Registry Number
82547-81-7
SMILES
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(Cn3nnc(C)n3)CS[C@H]12)c1csc(=N)[nH]1
InChI Key
UIYAXIPXULMHAI-JLGRZTKVSA-N
InChI
InChI=1S/C22H27N9O7S2/c1-10-26-29-30(27-10)6-11-7-39-18-14(25-16(32)13(28-36-5)12-8-40-21(23)24-12)17(33)31(18)15(11)19(34)37-9-38-20(35)22(2,3)4/h8,14,18H,6-7,9H2,1-5H3,(H2,23,24)(H,25,32)/b28-13-/t14-,18-/m1/s1
Names and Synonyms
- Cefteram Pivoxil 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-[(5-methyl-2H-tetrazol-2-yl)methyl]-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl 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-[(5-methyl-2H-tetrazol-2-yl)methyl]-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl 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-[(5-methyl-2H-tetrazol-2-yl)methyl]-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (6R,7R)- Synonym
- T 2588 Synonym
- Antibiotic T 2588 Synonym
- Ro 19-5248 Synonym
- Cefteram pivoxil Synonym
- Tomiron 100 Synonym
- Tomiron Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 593.65 g/mol | CAS Common Chemistry |
| 593.6480000000003 g/mol | RDKit | |
| 593.648 g/mol | RDKit | |
| Canonical SMILES | O=C(OCOC(=O)C(C)(C)C)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C=3N=C(SC3)N)CN4N=NC(=N4)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H27N9O7S2/c1-10-26-29-30(27-10)6-11-7-39-18-14(25-16(32)13(28-36-5)12-8-40-21(23)24-12)17(33)31(18)15(11)19(34)37-9-38-20(35)22(2,3)4/h8,14,18H,6-7,9H2,1-5H3,(H2,23,24)(H,25,32)/b28-13-/t14-,18-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UIYAXIPXULMHAI-JLGRZTKVSA-N | CAS Common Chemistry |
| Name | Cefteram pivoxil | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| 14 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 210.32999999999998 Ų | RDKit |
| 210.33 Ų | RDKit | |
| 224.91 Ų | chempirical lib | |
| LogP | 0.48559000000000097 | RDKit |
| 0.4856 | RDKit | |
| Molar Refractivity | 141.10019999999992 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 593.1474862040001 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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40
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 = 593.65 g/mol. Edit any field — others recompute live.
