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Ticarcillin Monosodium
CAS: 74682-62-5 | C15H16N2NaO6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74682-62-5
Molecular Formula:
C15H16N2NaO6S2
Molecular Mass:
407.43 g/mol
Names and Synonyms:
Ticarcillin Monosodium
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-carboxy-2-(3-thienyl)acetyl]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-[(carboxy-3-thienylacetyl)amino]-3,3-dimethyl-7-oxo-, monosodium salt, [2S-[2α,5α,6β(S*)]]-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-carboxy-3-thienylacetyl]amino]-3,3-dimethyl-7-oxo-, monosodium salt, (2S,5R,6R)-
D-Ticarcillin sodium salt
Ticarcillin monosodium
Identifiers:
SMILES:
CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O.[Na]
InChI:
InChI=1S/C15H16N2O6S2.Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);/t7-,8-,9+,12-;/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 | 407.43 g/mol | CAS Common Chemistry |
| 407.4250000000001 g/mol | RDKit | |
| 407.03474751199997 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C3=CSC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H16N2O6S2.Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);/t7-,8-,9+,12-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GOPQWXUCPMVVFP-GHRKWLBTSA-N | CAS Common Chemistry |
| Name | Ticarcillin monosodium | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 127.50000000000001 Ų | RDKit |
| LogP | 1.0075 | RDKit |
| Molar Refractivity | 98.02940000000007 | RDKit |
