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Molecule
Methicillin Sodium
CAS: 132-92-3 · C17H20N2NaO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 132-92-3
- Molecular Formula
- C17H20N2NaO6S
- Molecular Mass
- 403.41 g/mol
Identifiers
CAS Registry Number
132-92-3
SMILES
COc1cccc(OC)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.[Na]
InChI Key
YPDBCTZTLGGIMN-UMLIZJHQSA-N
InChI
InChI=1S/C17H20N2O6S.Na/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);/t11-,12+,15-;/m1./s1
Names and Synonyms
- Methicillin Sodium Common Name
- Sodium dimethoxyphenylpenicillin Synonym
- Celpilline Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-, sodium salt (1:1), (2S,5R,6R)- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(2,6-dimethoxybenzamido)-3,3-dimethyl-7-oxo-, monosodium salt Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-, monosodium salt, [2S-(2α,5α,6β)]- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-, monosodium salt, (2S,5R,6R)- Synonym
- Belfacillin Synonym
- Dimocillin-R-2 Synonym
- Dimocillin sodium Synonym
- Sodium 6-(2,6-dimethoxybenzamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate Synonym
- Sodium 6-(2′,6′-dimethoxybenzamido)penicillanate Synonym
- Staphcillin Synonym
- Sodium (2,6-dimethoxyphenyl)penicillin Synonym
- Methicillin sodium Synonym
- Methicillin sodium salt Synonym
- Sodium methicillin Synonym
- Estafcilina Synonym
- Penysol Synonym
- Lucopenin Synonym
- Staficyn Synonym
- Penaureus Synonym
- Synticillin Synonym
- X-1497 Synonym
- SQ 16123 Synonym
- Flabelline Synonym
- Cinopenil Synonym
- Meticillin sodium Synonym
- Celbenin Synonym
- Meticillin sodium salt Synonym
- Dimocillin Synonym
- Azapen Synonym
- Penistaph Synonym
- Dimethoxyphenecillin sodium Synonym
- Celpillina Synonym
- BRL 1241 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 403.41 g/mol | CAS Common Chemistry |
| 403.41200000000015 g/mol | RDKit | |
| 403.412 g/mol | RDKit | |
| 404.413 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1N2C(=O)C(NC(=O)C=3C(OC)=CC=CC3OC)C2SC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H20N2O6S.Na/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);/t11-,12+,15-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YPDBCTZTLGGIMN-UMLIZJHQSA-N | CAS Common Chemistry |
| Name | Methicillin sodium | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 108.66000000000001 Ų | RDKit |
| 108.66 Ų | RDKit | |
| LogP | 1.1430999999999998 | RDKit |
| 1.1431 | RDKit | |
| Molar Refractivity | 101.98160000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4706 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 403.09397663999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 403.41 g/mol. Edit any field — others recompute live.
