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Molecule
Ceftazidime Pentahydrate
CAS: 78439-06-2 · C22H32N6O12S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78439-06-2
- Molecular Formula
- C22H32N6O12S2
- Molecular Mass
- 636.66 g/mol
Identifiers
CAS Registry Number
78439-06-2
SMILES
CC(C)(O/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-].O.O.O.O.O
InChI Key
NMVPEQXCMGEDNH-TZVUEUGBSA-N
InChI
InChI=1S/C22H22N6O7S2.5H2O/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;;;;;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);5*1H2/b26-13-;;;;;/t14-,18-;;;;;/m1...../s1
Names and Synonyms
- Ceftazidime Pentahydrate Common Name
- Pyridinium, 1-[[(6R,7R)-7-[[(2Z)-(2-amino-4-thiazolyl)[(1-carboxy-1-methylethoxy)imino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt, hydrate (1:5) Synonym
- Pyridinium, 1-[[7-[[(2-amino-4-thiazolyl)[(1-carboxy-1-methylethoxy)imino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt, pentahydrate, [6R-[6α,7β(Z)]]- Synonym
- Pyridinium, 1-[[(6R,7R)-7-[[(2Z)-(2-amino-4-thiazolyl)[(1-carboxy-1-methylethoxy)imino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt, pentahydrate Synonym
- Ceftazidime pentahydrate Synonym
- Glazidim Synonym
- Starcef 1 Synonym
- Cefidime Synonym
- Ceftadizim Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 636.66 g/mol | CAS Common Chemistry |
| 636.6620000000001 g/mol | RDKit | |
| 636.662 g/mol | RDKit | |
| Canonical SMILES | O=C([O-])C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC(C(=O)O)(C)C)C=3N=C(SC3)N)C[N+]=4C=CC=CC4.O | CAS Common Chemistry |
| InChI | InChI=1S/C22H22N6O7S2.5H2O/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;;;;;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);5*1H2/b26-13-;;;;;/t14-,18-;;;;;/m1...../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NMVPEQXCMGEDNH-TZVUEUGBSA-N | CAS Common Chemistry |
| Name | Ceftazidime pentahydrate | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 352.94 Ų | RDKit |
| LogP | -4.752029999999994 | RDKit |
| -4.752 | RDKit | |
| Molar Refractivity | 147.54400000000015 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| Exact Mass | 636.1519624640001 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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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 = 636.66 g/mol. Edit any field — others recompute live.
