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Molecule
Penicillin G
CAS: 61-33-6 · C16H18N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61-33-6
- Molecular Formula
- C16H18N2O4S
- Molecular Mass
- 334.40 g/mol
Identifiers
CAS Registry Number
61-33-6
SMILES
CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChI Key
JGSARLDLIJGVTE-MBNYWOFBSA-N
InChI
InChI=1S/C16H18N2O4S/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 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)- Synonym
- Penicillin G Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(2-phenylacetamido)- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- [2S-(2α,5α,6β)]- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- (2S,5R,6R)- Synonym
- (2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Synonym
- Benzyl-6-aminopenicillinic acid Synonym
- Benzylpenicillin Synonym
- Liquacillin Synonym
- Phenylacetamidopenicillanic acid Synonym
- Benzylpenicillin G Synonym
- Cilopen Synonym
- Penicillinic acid, (phenylmethyl)- Synonym
- Penicillin, (phenylmethyl)- Synonym
- Specilline G Synonym
- Benzylpenicillinic acid Synonym
- Gelacillin Synonym
- Pradupen Synonym
- Dropcillin Synonym
- Pharmacillin Synonym
- Cilloral Synonym
- Penicillin Synonym
- (5R,6R)-Benzylpenicillin Synonym
- Ursopen Synonym
- Phenylacetyl-6-aminopenicillanic acid Synonym
- Free penicillin G Synonym
- Free penicillin II Synonym
- Free benzylpenicillin Synonym
- NSC 193396 Synonym
- Crysticillin 300 AS Synonym
- (2S,5R,6R)-3,3-Dimethyl-6-(2-(phenylacetylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Synonym
- Allpen Synonym
- (2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptan-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.40 g/mol | CAS Common Chemistry |
| 334.39700000000005 g/mol | RDKit | |
| 334.397 g/mol | RDKit | |
| 334.39 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1N2C(=O)C(NC(=O)CC=3C=CC=CC3)C2SC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H18N2O4S/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=JGSARLDLIJGVTE-MBNYWOFBSA-N | CAS Common Chemistry |
| Melting Point | 82-83 °C | CAS Common Chemistry |
| Name | Penicillin G | CAS Common Chemistry |
| Heavy Atom Count | 23 | 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 | 1.7011 | RDKit |
| Molar Refractivity | 87.72560000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 334.09872805599997 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 |
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200 ppm
180
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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 = 334.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H18N2O4S.
