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Molecule
Ertapenem Sodium
CAS: 153773-82-1 · C22H25N3NaO7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 153773-82-1
- Molecular Formula
- C22H25N3NaO7S
- Molecular Mass
- 498.51 g/mol
Identifiers
CAS Registry Number
153773-82-1
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.[Na]
InChI Key
OBWHPSQEAHSXMM-HRXMHBOMSA-N
InChI
InChI=1S/C22H25N3O7S.Na/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 Sodium 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-, sodium salt (1:1), (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-, monosodium salt, [4R-[3(3S*,5S*),4α,5β,6β(R*)]]- 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-, monosodium salt, (4R,5S,6S)- Synonym
- L 749345 Synonym
- MK 826 Synonym
- Ertapenem sodium Synonym
- Invanz Synonym
- Ertapenem monosodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 498.51 g/mol | CAS Common Chemistry |
| 498.51300000000026 g/mol | RDKit | |
| 498.513 g/mol | RDKit | |
| 499.514 g/mol | chempirical lib | |
| Canonical SMILES | [Na].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.Na/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=OBWHPSQEAHSXMM-HRXMHBOMSA-N | CAS Common Chemistry |
| Name | Ertapenem sodium | CAS Common Chemistry |
| Heavy Atom Count | 34 | 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 | 1.2093999999999994 | RDKit |
| 1.2094 | RDKit | |
| Molar Refractivity | 126.29640000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 498.13109042 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 498.51 g/mol. Edit any field — others recompute live.
