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Cefonicid Sodium
CAS: 61270-78-8 | C18H18N6Na2O8S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61270-78-8
Molecular Formula:
C18H18N6Na2O8S3
Molecular Mass:
588.56 g/mol
Names and Synonyms:
Cefonicid Sodium
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[[1-(sulfomethyl)-1H-tetrazol-5-yl]thio]methyl]-, sodium salt (1:2), (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(hydroxyphenylacetyl)amino]-8-oxo-3-[[[1-(sulfomethyl)-1H-tetrazol-5-yl]thio]methyl]-, disodium salt, [6R-[6α,7β(R*)]]-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-hydroxyphenylacetyl]amino]-8-oxo-3-[[[1-(sulfomethyl)-1H-tetrazol-5-yl]thio]methyl]-, disodium salt, (6R,7R)-
SKF 75073
Cefonicid sodium
Disodium cefonicid
Cefonicid disodium salt
Cefoplus
Monocid
Identifiers:
SMILES:
O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](N=C(O)[C@H](O)c3ccccc3)C(=O)N12.[Na].[Na]
InChI:
InChI=1S/C18H18N6O8S3.2Na/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32;;/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32);;/t11-,13-,16-;;/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 | 588.56 g/mol | CAS Common Chemistry |
| 588.5570000000001 g/mol | RDKit | |
| 588.014363096 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1=C(CSC2=NN=NN2CS(=O)(=O)O)CSC3N1C(=O)C3NC(=O)C(O)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C18H18N6O8S3.2Na/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32;;/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32);;/t11-,13-,16-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IJTDRENUCGUACS-RFXDPDBWSA-N | CAS Common Chemistry |
| Name | Cefonicid sodium | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 208.39999999999998 Ų | RDKit |
| LogP | -0.8385999999999987 | RDKit |
| Molar Refractivity | 134.605 | RDKit |
