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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
Names and Synonyms:
Methicillin Sodium
Sodium dimethoxyphenylpenicillin
Celpilline
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)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(2,6-dimethoxybenzamido)-3,3-dimethyl-7-oxo-, monosodium salt
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)]-
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)-
Belfacillin
Dimocillin-R-2
Dimocillin sodium
Sodium 6-(2,6-dimethoxybenzamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Sodium 6-(2′,6′-dimethoxybenzamido)penicillanate
Staphcillin
Sodium (2,6-dimethoxyphenyl)penicillin
Methicillin sodium
Methicillin sodium salt
Sodium methicillin
Estafcilina
Penysol
Lucopenin
Staficyn
Penaureus
Synticillin
X-1497
SQ 16123
Flabelline
Cinopenil
Meticillin sodium
Celbenin
Meticillin sodium salt
Dimocillin
Azapen
Penistaph
Dimethoxyphenecillin sodium
Celpillina
BRL 1241
Identifiers:
SMILES:
COc1cccc(OC)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.[Na]
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
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 | 403.41 g/mol | CAS Common Chemistry |
| 403.41200000000015 g/mol | RDKit | |
| 403.09397663999994 g/mol | RDKit | |
| 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 |
| LogP | 1.1430999999999998 | RDKit |
| Molar Refractivity | 101.98160000000006 | RDKit |
