Back to Search
Molecule
Tebipenem Pivoxil
CAS: 161715-24-8 · C22H31N3O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 161715-24-8
- Molecular Formula
- C22H31N3O6S2
- Molecular Mass
- 497.64 g/mol
Identifiers
CAS Registry Number
161715-24-8
SMILES
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12
InChI Key
SNUDIPVBUUXCDG-QHSBEEBCSA-N
InChI
InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1
Names and Synonyms
- Tebipenem Pivoxil Synonym
- 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[1-(4,5-dihydro-2-thiazolyl)-3-azetidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (4R,5S,6S)- Synonym
- 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[1-(4,5-dihydro-2-thiazolyl)-3-azetidinyl]thio]-6-(1-hydroxyethyl)-4-methyl-7-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, [4R-[4α,5β,6β(R*)]]- Synonym
- Tebipenem pivoxil Synonym
- L 084 Synonym
- Orapenem Synonym
- SPR 994 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 497.64 g/mol | CAS Common Chemistry |
| 497.63900000000024 g/mol | RDKit | |
| 497.639 g/mol | RDKit | |
| 497.625 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCOC(=O)C(C)(C)C)C1=C(SC2CN(C3=NCCS3)C2)C(C)C4N1C(=O)C4C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SNUDIPVBUUXCDG-QHSBEEBCSA-N | CAS Common Chemistry |
| Melting Point | 140-142 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | Tebipenem pivoxil | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 108.74000000000001 Ų | RDKit |
| 108.74 Ų | RDKit | |
| LogP | 1.6656999999999995 | RDKit |
| 1.6657 | RDKit | |
| Molar Refractivity | 126.21280000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 497.16542771200017 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 497.64 g/mol. Edit any field — others recompute live.
