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Molecule
Cefpiramide
CAS: 70797-11-4 · C25H24N8O7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 70797-11-4
- Molecular Formula
- C25H24N8O7S2
- Molecular Mass
- 612.65 g/mol
Identifiers
CAS Registry Number
70797-11-4
SMILES
Cc1cc(=O)c(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)c[nH]1
InChI Key
PWAUCHMQEXVFJR-PMAPCBKXSA-N
InChI
InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1
Names and Synonyms
- Cefpiramide Common Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-[[(4-hydroxy-6-methyl-3-pyridinyl)carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[[(4-hydroxy-6-methyl-3-pyridinyl)carbonyl]amino](4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, [6R-[6α,7β(R*)]]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-[[(4-hydroxy-6-methyl-3-pyridinyl)carbonyl]amino](4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7R)- Synonym
- (6R,7R)-7-[[(2R)-2-[[(4-Hydroxy-6-methyl-3-pyridinyl)carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- Cefpiramide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 612.65 g/mol | CAS Common Chemistry |
| 612.6500000000003 g/mol | RDKit | |
| 613.521 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(CSC2=NN=NN2C)CSC3N1C(=O)C3NC(=O)C(NC(=O)C4=CN=C(C=C4O)C)C5=CC=C(O)C=C5 | CAS Common Chemistry |
| InChI | InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PWAUCHMQEXVFJR-PMAPCBKXSA-N | CAS Common Chemistry |
| Melting Point | 213-215 °C | CAS Common Chemistry |
| Name | Cefpiramide | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| 11 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 219.47999999999996 Ų | RDKit |
| 219.48 Ų | RDKit | |
| LogP | 1.3295200000000005 | RDKit |
| 1.3295 | RDKit | |
| Molar Refractivity | 152.9408999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.28 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 612.1209371080001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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.
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MW = 612.65 g/mol. Edit any field — others recompute live.
