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Penicillin G Sodium
CAS: 69-57-8 | C16H18N2NaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69-57-8
Molecular Formula:
C16H18N2NaO4S
Molecular Mass:
357.39 g/mol
Names and Synonyms:
Penicillin G Sodium
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)
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-, monosodium salt
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
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- (2S,5R,6R)-, monosodium salt
Benzylpenicillinic acid sodium salt
Benzylpenicillin sodium
Benzylpenicillin sodium salt
Novocillin
Penicillin G sodium
Penilaryn
Sodium benzylpenicillin
Sodium benzylpenicillinate
Sodium penicillin G
Sodium penicillin II
Veticillin
Penicillin G sodium salt
Sodium benzylpenicillin G
Pen-A-Brasive
Sodium penicillin
Sodium 6-(phenylacetamido)penicillanate
Mycofarm
Crystapen
Monosodium benzylpenicillin
Monocillin
American penicillin
Nalpen G
Nobak
Ethacillin
Identifiers:
SMILES:
CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.[Na]
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
Key Properties
Melting Point
222 °C (decomp)
CAS Common Chemistry
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 | 357.39 g/mol | CAS Common Chemistry |
| 357.38700000000006 g/mol | RDKit | |
| 357.088497336 g/mol | RDKit | |
| 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 | RDKit |
