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Molecule
Penicillin G Sodium
CAS: 69-57-8 · C16H18N2NaO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69-57-8
- Molecular Formula
- C16H18N2NaO4S
- Molecular Mass
- 357.39 g/mol
Identifiers
CAS Registry Number
69-57-8
SMILES
CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.[Na]
InChI Key
XFGIVHXZEANRAL-LQDWTQKMSA-N
InChI
InChI=1S/C16H18N2O4S.Na/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/t11-,12+,14-;/m1./s1
Names and Synonyms
- Penicillin G Sodium Common Name
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)-, sodium salt (1:1) Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-, monosodium salt Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-[2S-(2α,5α,6β)]-, monosodium salt Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- (2S,5R,6R)-, monosodium salt Synonym
- Benzylpenicillinic acid sodium salt Synonym
- Benzylpenicillin sodium Synonym
- Benzylpenicillin sodium salt Synonym
- Novocillin Synonym
- Penicillin G sodium Synonym
- Penilaryn Synonym
- Sodium benzylpenicillin Synonym
- Sodium benzylpenicillinate Synonym
- Sodium penicillin G Synonym
- Sodium penicillin II Synonym
- Veticillin Synonym
- Penicillin G sodium salt Synonym
- Sodium benzylpenicillin G Synonym
- Pen-A-Brasive Synonym
- Sodium penicillin Synonym
- Sodium 6-(phenylacetamido)penicillanate Synonym
- Mycofarm Synonym
- Crystapen Synonym
- Monosodium benzylpenicillin Synonym
- Monocillin Synonym
- American penicillin Synonym
- Nalpen G Synonym
- Nobak Synonym
- Ethacillin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.39 g/mol | CAS Common Chemistry |
| 357.38700000000006 g/mol | RDKit | |
| 357.387 g/mol | RDKit | |
| 358.388 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1N2C(=O)C(NC(=O)CC=3C=CC=CC3)C2SC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H18N2O4S.Na/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/t11-,12+,14-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XFGIVHXZEANRAL-LQDWTQKMSA-N | CAS Common Chemistry |
| Melting Point | 222 °C (decomp) | CAS Common Chemistry |
| Name | Penicillin G sodium | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.2 Ų | RDKit |
| LogP | 1.3203 | RDKit |
| Molar Refractivity | 93.47960000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 357.088497336 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 |
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200 ppm
180
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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.
External Resources
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MW = 357.39 g/mol. Edit any field — others recompute live.
