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Cefditoren Pivoxil
CAS: 117467-28-4 | C25H28N6O7S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117467-28-4
Molecular Formula:
C25H28N6O7S3
Molecular Mass:
620.74 g/mol
Names and Synonyms:
Cefditoren Pivoxil
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-3-[(1Z)-2-(4-methyl-5-thiazolyl)ethenyl]-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[2-(4-methyl-5-thiazolyl)ethenyl]-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, [6R-[3(Z),6α,7β(Z)]]-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[(1Z)-2-(4-methyl-5-thiazolyl)ethenyl]-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (6R,7R)-
ME 1207
Cefditoren pivoxil
Cefditoren pivoxyl
Meiact
Spectracef
CCRIS 7768
Cefditoren pivaloyloxymethyl ester
Cefditorin
Zostum-O
Cefditran
Ceftorin
Identifiers:
SMILES:
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=Cc3scnc3C)CS[C@H]12)c1csc(=N)[nH]1
InChI:
InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1
Key Properties
Melting Point
127-129 °C
CAS Common Chemistry
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 | 620.74 g/mol | CAS Common Chemistry |
| 620.7350000000001 g/mol | RDKit | |
| 620.118160236 g/mol | RDKit | |
| Canonical SMILES | O=C(OCOC(=O)C(C)(C)C)C1=C(C=CC=2SC=NC2C)CSC3N1C(=O)C3NC(=O)C(=NOC)C=4N=C(SC4)N | CAS Common Chemistry |
| InChI | InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AFZFFLVORLEPPO-UVYJNCLZSA-N | CAS Common Chemistry |
| Melting Point | 127-129 °C | CAS Common Chemistry |
| Name | Cefditoren pivoxil | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 179.62 Ų | RDKit |
| LogP | 2.9687900000000003 | RDKit |
| Molar Refractivity | 154.43119999999973 | RDKit |
