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Molecule
Faropenem Medoxomil
CAS: 141702-36-5 · C17H19NO8S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 141702-36-5
- Molecular Formula
- C17H19NO8S
- Molecular Mass
- 397.41 g/mol
Identifiers
CAS Registry Number
141702-36-5
SMILES
Cc1oc(=O)oc1COC(=O)C1=C([C@H]2CCCO2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChI Key
JQBKWZPHJOEQAO-DVPVEWDBSA-N
InChI
InChI=1S/C17H19NO8S/c1-7(19)11-14(20)18-12(13(27-15(11)18)9-4-3-5-23-9)16(21)24-6-10-8(2)25-17(22)26-10/h7,9,11,15,19H,3-6H2,1-2H3/t7-,9-,11+,15-/m1/s1
Names and Synonyms
- Faropenem Medoxomil Common Name
- 4-Thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydro-2-furanyl]-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester, (5R,6S)- Synonym
- 4-Thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(tetrahydro-2-furanyl)-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester, [5R-[3(R*),5α,6α(R*)]]- Synonym
- 1,3-Dioxole, 4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid deriv. Synonym
- Faropenem daloxate Synonym
- Faropenem medoxil Synonym
- A 0026 Synonym
- Faropenem medoxomil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 397.41 g/mol | CAS Common Chemistry |
| 397.40500000000003 g/mol | RDKit | |
| 397.405 g/mol | RDKit | |
| 398.406 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC(=C(O1)COC(=O)C2=C(SC3N2C(=O)C3C(O)C)C4OCCC4)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H19NO8S/c1-7(19)11-14(20)18-12(13(27-15(11)18)9-4-3-5-23-9)16(21)24-6-10-8(2)25-17(22)26-10/h7,9,11,15,19H,3-6H2,1-2H3/t7-,9-,11+,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JQBKWZPHJOEQAO-DVPVEWDBSA-N | CAS Common Chemistry |
| Name | Faropenem medoxomil | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 119.42 Ų | RDKit |
| LogP | 0.8871199999999999 | RDKit |
| 0.8871 | RDKit | |
| Molar Refractivity | 91.17280000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| Exact Mass | 397.083137568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 397.41 g/mol. Edit any field — others recompute live.
