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Penicillin G
CAS: 61-33-6 | C16H18N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61-33-6
Molecular Formula:
C16H18N2O4S
Molecular Weight:
334.39700000000005 g/mol
Names and Synonyms:
Penicillin G
(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptan-2-carboxylic acid
Allpen
(2S,5R,6R)-3,3-Dimethyl-6-(2-(phenylacetylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Crysticillin 300 AS
NSC 193396
Free benzylpenicillin
Free penicillin II
Free penicillin G
Phenylacetyl-6-aminopenicillanic acid
Ursopen
(5R,6R)-Benzylpenicillin
Penicillin
Cilloral
Pharmacillin
Dropcillin
Pradupen
Gelacillin
Benzylpenicillinic acid
Specilline G
Penicillin, (phenylmethyl)-
Penicillinic acid, (phenylmethyl)-
Cilopen
Benzylpenicillin G
Phenylacetamidopenicillanic acid
Liquacillin
Benzylpenicillin
Benzyl-6-aminopenicillinic acid
(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- (2S,5R,6R)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- [2S-(2α,5α,6β)]-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-
Penicillin G
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)-
Identifiers:
SMILES:
CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 334.40 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1N2C(=O)C(NC(=O)CC=3C=CC=CC3)C2SC1(C)C | Legacy Database | |
| cas-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 | Legacy Database | |
| cas-inchi-key | InChIKey=JGSARLDLIJGVTE-MBNYWOFBSA-N | Legacy Database | |
| cas-melting-point | 82-83 °C | Legacy Database | |
| cas-name | Penicillin G | Legacy Database | |
| LogP | 1.7011 | RDKit | |
| Molecular | Molecular Weight | 334.39700000000005 g/mol | RDKit |
| Exact | Exact Molecular Weight | 334.09872805599997 g/mol | RDKit |
| Heavy | Heavy Atom Count | 23 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 90.2 Ų | RDKit |
| Molar | Molar Refractivity | 87.72560000000006 | RDKit |
