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Molecule
Carbenicillin
CAS: 4697-36-3 · C17H18N2O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4697-36-3
- Molecular Formula
- C17H18N2O6S
- Molecular Mass
- 378.41 g/mol
Identifiers
CAS Registry Number
4697-36-3
SMILES
CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChI Key
FPPNZSSZRUTDAP-UWFZAAFLSA-N
InChI
InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1
Names and Synonyms
- Carbenicillin Common Name
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)- Synonym
- Malonamic acid, N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl)-2-phenyl- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(carboxyphenylacetyl)amino]-3,3-dimethyl-7-oxo-, [2S-(2α,5α,6β)]- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(carboxyphenylacetyl)amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)- Synonym
- (2S,5R,6R)-6-[(2-Carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Synonym
- Carboxybenzylpenicillin Synonym
- Carbenicillin Synonym
- (α-Carboxybenzyl)penicillin Synonym
- Carboxybenzylpenicillin acid Synonym
- 6-(α-Carboxyphenylacetamido)penicillanic acid Synonym
- Pyocianil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.41 g/mol | CAS Common Chemistry |
| 378.4060000000001 g/mol | RDKit | |
| 378.406 g/mol | RDKit | |
| 378.399 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FPPNZSSZRUTDAP-UWFZAAFLSA-N | CAS Common Chemistry |
| Name | Carbenicillin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 127.50000000000001 Ų | RDKit |
| 127.5 Ų | RDKit | |
| LogP | 1.3268 | RDKit |
| Molar Refractivity | 94.39840000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4118 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 378.0885572959999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| 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 = 378.41 g/mol. Edit any field — others recompute live.
