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Biapenem
CAS: 120410-24-4 | C15H18N4O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120410-24-4
Molecular Formula:
C15H18N4O4S
Molecular Mass:
350.40 g/mol
Names and Synonyms:
Biapenem
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
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*)]]-
1-Azabicyclo[3.2.0]heptane, 5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium deriv.
LJC 10627
L 627
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
CL 186815
Biapenem
Biapenern
CL 186-815
Omegacin
Identifiers:
SMILES:
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12
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
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 | 350.40 g/mol | CAS Common Chemistry |
| 350.4000000000001 g/mol | RDKit | |
| 350.104876056 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 102.36999999999999 Ų | RDKit |
| LogP | -1.8949999999999971 | RDKit |
| Molar Refractivity | 80.80280000000003 | RDKit |
