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Cefotaxime Sodium
CAS: 64485-93-4 | C16H17N5NaO7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64485-93-4
Molecular Formula:
C16H17N5NaO7S2
Molecular Mass:
478.46 g/mol
Names and Synonyms:
Cefotaxime Sodium
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-8-oxo-, sodium salt (1:1), (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-, monosodium salt, [6R-[6α,7β(Z)]]-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-, monosodium salt, (6R,7R)-
HR 756
RU 24756
Cefotaxime sodium salt
Cefotaxime sodium
(+)-Cefotaxime sodium salt
Tolycar
Sodium cefotaxime
Chemcef
Pretor
Cefotax
Oritaxim
Biotax
Cefantral
Novatax
Cefomerc
Sefagen
Clafora
Baxim
Biolog
Bioxim
CefSo
Cefacron
Cefcan
Cefomed
Cefomerk
Cefon
Cefotam
Cefoxim
Ceftim
Ceftop
Ceftoringe
Cefronate
Calcef
Claftax
Clavox
Califrid
Eaxiron
Elkotak
Epotazime
Evotaxime
Excef
Forax
Fortax
Zafixime
Identifiers:
SMILES:
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1.[Na]
InChI:
InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/b20-9-;/t10-,14-;/m1./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 478.46 g/mol | CAS Common Chemistry |
| 478.4640000000001 g/mol | RDKit | |
| 478.04670916400005 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1=C(COC(=O)C)CSC2N1C(=O)C2NC(=O)C(=NOC)C=3N=C(SC3)N | CAS Common Chemistry |
| InChI | InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/b20-9-;/t10-,14-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UWNYOXHAYFLGIE-JUZDKLSSSA-N | CAS Common Chemistry |
| Name | Cefotaxime sodium | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 177.73 Ų | RDKit |
| LogP | -0.33262999999999837 | RDKit |
| Molar Refractivity | 112.06300000000003 | RDKit |
