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Molecule
Cefpirome
CAS: 84957-29-9 · C22H22N6O5S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84957-29-9
- Molecular Formula
- C22H22N6O5S2
- Molecular Mass
- 514.59 g/mol
Identifiers
CAS Registry Number
84957-29-9
SMILES
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(=N)[nH]1
InChI Key
DKOQGJHPHLTOJR-WHRDSVKCSA-N
InChI
InChI=1S/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/b26-15-/t16-,20-/m1/s1
Names and Synonyms
- Cefpirome Common Name
- 5H-Cyclopenta[b]pyridinium, 1-[[(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-6,7-dihydro-, inner salt Synonym
- 5H-1-Pyrindinium, 1-[[7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-6,7-dihydro-, inner salt, [6R-[6α,7β(Z)]]- Synonym
- 5H-Cyclopenta[b]pyridinium, 1-[[(6R,7R)-7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-6,7-dihydro-, inner salt Synonym
- HR 810 Synonym
- Cefpirome Synonym
- Antibiotic HR 810 Synonym
- 5H-Cyclopenta[b]pyridinium, 1-[[7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-6,7-dihydro-, inner salt, [6R-[6α,7β(Z)]]- Synonym
- Cefrom Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 514.59 g/mol | CAS Common Chemistry |
| 514.5890000000003 g/mol | RDKit | |
| 514.589 g/mol | RDKit | |
| Canonical SMILES | O=C([O-])C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C=3N=C(SC3)N)C[N+]=4C=CC=C5C4CCC5 | CAS Common Chemistry |
| InChI | InChI=1S/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/b26-15-/t16-,20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DKOQGJHPHLTOJR-WHRDSVKCSA-N | CAS Common Chemistry |
| Name | Cefpirome | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 158.14 Ų | RDKit |
| 161.86 Ų | chempirical lib | |
| LogP | -0.3732299999999981 | RDKit |
| -0.3732 | RDKit | |
| Molar Refractivity | 125.70920000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 514.1093098040002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 514.59 g/mol. Edit any field — others recompute live.
