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Molecule
Cefotetan Disodium
CAS: 74356-00-6 · C17H17N7Na2O8S4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 74356-00-6
- Molecular Formula
- C17H17N7Na2O8S4
- Molecular Mass
- 621.61 g/mol
Identifiers
CAS Registry Number
74356-00-6
SMILES
CO[C@@]1(N=C(O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21.[Na].[Na]
InChI Key
LUEJDHJZJQWQLM-ZTQQJVKJSA-N
InChI
InChI=1S/C17H17N7O8S4.2Na/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28;;/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30);;/t13?,15-,17+;;/m1../s1
Names and Synonyms
- Cefotetan Disodium Synonym
- Ceftenon Synonym
- Apatef Synonym
- Cefotan Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, sodium salt (1:2), (6R,7S)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, disodium salt, [6R-(6α,7α)]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, disodium salt, (6R,7S)- Synonym
- 1,3-Dithietane, 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid deriv. Synonym
- YM 09330 Synonym
- Yamatetan Synonym
- Cefotetan sodium Synonym
- Cefotetan disodium Synonym
- Cepan Darvilen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 621.61 g/mol | CAS Common Chemistry |
| 621.6120000000002 g/mol | RDKit | |
| 621.612 g/mol | RDKit | |
| 624.485 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C(C(=O)N)=C1SC(S1)C(=O)NC2(OC)C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CSC32 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17N7O8S4.2Na/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28;;/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30);;/t13?,15-,17+;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LUEJDHJZJQWQLM-ZTQQJVKJSA-N | CAS Common Chemistry |
| Name | Cefotetan disodium | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| 13 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 223.41999999999996 Ų | RDKit |
| 223.42 Ų | RDKit | |
| LogP | -1.3187999999999982 | RDKit |
| -1.3188 | RDKit | |
| Molar Refractivity | 141.41379999999995 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4118 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 620.9816830640002 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 = 621.61 g/mol. Edit any field — others recompute live.
