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Molecule
Cefovecin Sodium
CAS: 141195-77-9 · C17H19N5NaO6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 141195-77-9
- Molecular Formula
- C17H19N5NaO6S2
- Molecular Mass
- 476.49 g/mol
Identifiers
CAS Registry Number
141195-77-9
SMILES
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C([C@@H]3CCCO3)CS[C@H]12)c1csc(=N)[nH]1.[Na]
InChI Key
KFMRMRJGHFUFOV-VQWMGBAQSA-N
InChI
InChI=1S/C17H19N5O6S2.Na/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9;/h6,9,11,15H,2-5H2,1H3,(H2,18,19)(H,20,23)(H,25,26);/b21-10-;/t9-,11+,15+;/m0./s1
Names and Synonyms
- Cefovecin Sodium Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-8-oxo-3-[(2S)-tetrahydro-2-furanyl]-, sodium salt (1:1), (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-3-[(2S)-tetrahydro-2-furanyl]-, monosodium salt, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-8-oxo-3-(tetrahydro-2-furanyl)-, monosodium salt, [6R-[3(S*),6α,7β(Z)]]- Synonym
- UK 287074-02 Synonym
- Cefovecin sodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 476.49 g/mol | CAS Common Chemistry |
| 476.49200000000013 g/mol | RDKit | |
| 476.492 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C=3N=C(SC3)N)C4OCCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N5O6S2.Na/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9;/h6,9,11,15H,2-5H2,1H3,(H2,18,19)(H,20,23)(H,25,26);/b21-10-;/t9-,11+,15+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KFMRMRJGHFUFOV-VQWMGBAQSA-N | CAS Common Chemistry |
| Name | Cefovecin sodium | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 160.66 Ų | RDKit |
| 170.09 Ų | chempirical lib | |
| LogP | 0.2832700000000009 | RDKit |
| 0.2833 | RDKit | |
| Molar Refractivity | 114.40400000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4706 | RDKit |
| Exact Mass | 476.06744460800013 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
160
140
120
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40
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 = 476.49 g/mol. Edit any field — others recompute live.
