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Molecule
Biapenem
CAS: 120410-24-4 · C15H18N4O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120410-24-4
- Molecular Formula
- C15H18N4O4S
- Molecular Mass
- 350.40 g/mol
Identifiers
CAS Registry Number
120410-24-4
SMILES
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12
InChI Key
MRMBZHPJVKCOMA-YJFSRANCSA-N
InChI
InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/t7-,8-,10-,11-/m1/s1
Names and Synonyms
- Biapenem Synonym
- 5H-Pyrazolo[1,2-a][1,2,4]triazol-4-ium, 6-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]thio]-6,7-dihydro-, inner salt Synonym
- 5H-Pyrazolo[1,2-a][1,2,4]triazol-4-ium, 6-[[2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]thio]-6,7-dihydro-, inner salt, [4R-[4α,5β,6β(R*)]]- Synonym
- 1-Azabicyclo[3.2.0]heptane, 5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium deriv. Synonym
- LJC 10627 Synonym
- L 627 Synonym
- 6-[[(4R,5S,6S)-2-Carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]thio]-6,7-dihydro-5H-pyrazolo[1,2-a]-s-triazol-4-ium hydroxide, inner salt Synonym
- CL 186815 Synonym
- Biapenem Synonym
- Biapenern Synonym
- CL 186-815 Synonym
- Omegacin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.40 g/mol | CAS Common Chemistry |
| 350.4000000000001 g/mol | RDKit | |
| 350.4 g/mol | RDKit | |
| 351.401 g/mol | chempirical lib | |
| Canonical SMILES | O=C([O-])C1=C(SC2CN3C=NC=[N+]3C2)C(C)C4N1C(=O)C4C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/t7-,8-,10-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MRMBZHPJVKCOMA-YJFSRANCSA-N | CAS Common Chemistry |
| Name | Biapenem | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 102.36999999999999 Ų | RDKit |
| 102.37 Ų | RDKit | |
| LogP | -1.8949999999999971 | RDKit |
| -1.895 | RDKit | |
| Molar Refractivity | 80.80280000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 350.104876056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 350.40 g/mol. Edit any field — others recompute live.
