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Meropenem Trihydrate
CAS: 119478-56-7 | C17H31N3O8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119478-56-7
Molecular Formula:
C17H31N3O8S
Molecular Mass:
437.52 g/mol
Names and Synonyms:
Meropenem Trihydrate
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(3S,5S)-5-[(dimethylamino)carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, hydrate (1:3), (4R,5S,6S)-
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[5-[(dimethylamino)carbonyl]-3-pyrrolidinyl]thio]-6-(1-hydroxyethyl)-4-methyl-7-oxo-, trihydrate, [4R-[3(3S*,5S*),4α,5β,6β(R*)]]-
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(3S,5S)-5-[(dimethylamino)carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, trihydrate, (4R,5S,6S)-
Meropenem trihydrate
Identifiers:
SMILES:
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12.O.O.O
InChI:
InChI=1S/C17H25N3O5S.3H2O/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4;;;/h7-12,18,21H,5-6H2,1-4H3,(H,24,25);3*1H2/t7-,8-,9+,10+,11-,12-;;;/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 | 437.52 g/mol | CAS Common Chemistry |
| 437.5150000000003 g/mol | RDKit | |
| 437.183185952 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(SC2CNC(C(=O)N(C)C)C2)C(C)C3N1C(=O)C3C(O)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C17H25N3O5S.3H2O/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4;;;/h7-12,18,21H,5-6H2,1-4H3,(H,24,25);3*1H2/t7-,8-,9+,10+,11-,12-;;;/m1.../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CTUAQTBUVLKNDJ-OBZXMJSBSA-N | CAS Common Chemistry |
| Name | Meropenem trihydrate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 204.68 Ų | RDKit |
| LogP | -2.7820999999999976 | RDKit |
| Molar Refractivity | 106.95270000000004 | RDKit |
