Back to Search
Panipenem
CAS: 87726-17-8 | C15H21N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87726-17-8
Molecular Formula:
C15H21N3O4S
Molecular Mass:
339.42 g/mol
Names and Synonyms:
Panipenem
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-3-[[(3S)-1-(1-iminoethyl)-3-pyrrolidinyl]thio]-7-oxo-, (5R,6S)-
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-3-[[1-(1-iminoethyl)-3-pyrrolidinyl]thio]-7-oxo-, [5R-[3(S*),5α,6α(R*)]]-
(5R,6S)-6-[(1R)-1-Hydroxyethyl]-3-[[(3S)-1-(1-iminoethyl)-3-pyrrolidinyl]thio]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
RS 533
CS 533
Panipenem
Identifiers:
SMILES:
CC(=N)N1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1
InChI:
InChI=1S/C15H21N3O4S/c1-7(19)12-10-5-11(13(15(21)22)18(10)14(12)20)23-9-3-4-17(6-9)8(2)16/h7,9-10,12,16,19H,3-6H2,1-2H3,(H,21,22)/t7-,9+,10-,12-/m1/s1
Key Properties
Melting Point
198-200 °C (decomp)
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 | 339.42 g/mol | CAS Common Chemistry |
| 339.4170000000001 g/mol | RDKit | |
| 339.125277152 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(SC2CN(C(=N)C)CC2)CC3N1C(=O)C3C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H21N3O4S/c1-7(19)12-10-5-11(13(15(21)22)18(10)14(12)20)23-9-3-4-17(6-9)8(2)16/h7,9-10,12,16,19H,3-6H2,1-2H3,(H,21,22)/t7-,9+,10-,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TYMABNNERDVXID-DLYFRVTGSA-N | CAS Common Chemistry |
| Melting Point | 198-200 °C (decomp) | CAS Common Chemistry |
| Name | Panipenem | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 104.92999999999999 Ų | RDKit |
| LogP | 0.6987700000000001 | RDKit |
| Molar Refractivity | 86.05330000000004 | RDKit |
