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Molecule
Ertapenem
CAS: 153832-46-3 · C22H25N3O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 153832-46-3
- Molecular Formula
- C22H25N3O7S
- Molecular Mass
- 475.52 g/mol
Identifiers
CAS Registry Number
153832-46-3
SMILES
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(O)=Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
InChI Key
JUZNIMUFDBIJCM-ANEDZVCMSA-N
InChI
InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1
Names and Synonyms
- Ertapenem Synonym
- 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(3S,5S)-5-[[(3-carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, (4R,5S,6S)- Synonym
- 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[5-[[(3-carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-6-(1-hydroxyethyl)-4-methyl-7-oxo-, [4R-[3(3S*,5S*),4α,5β,6β(R*)]]- Synonym
- (4R,5S,6S)-3-[[(3S,5S)-5-[[(3-Carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Synonym
- Ertapenem Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 475.52 g/mol | CAS Common Chemistry |
| 475.52300000000025 g/mol | RDKit | |
| 475.523 g/mol | RDKit | |
| 475.516 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC=C(C1)NC(=O)C2NCC(SC3=C(C(=O)O)N4C(=O)C(C(O)C)C4C3C)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JUZNIMUFDBIJCM-ANEDZVCMSA-N | CAS Common Chemistry |
| Name | Ertapenem | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 159.76 Ų | RDKit |
| LogP | 1.5901999999999996 | RDKit |
| 1.5902 | RDKit | |
| Molar Refractivity | 120.54240000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 475.14132114 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| 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 = 475.52 g/mol. Edit any field — others recompute live.
