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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

2 API Suppliers, 2 USDMF

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Chemistry

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Also known as: Ticarcillin monosodium, Ticarcillin monosodium monohydrate, 74682-62-5, Ticarcillin monosodium (usp), Chembl3989647, D06138

Molecular Formula

C₁₅H₁₇N₂NaO₇S₂

Molecular Weight

424.4 g/mol

InChI Key

BVGLWBKHBMAPKY-QBGWIPKPSA-M

1 2D Structure

Ticarcillin Monosodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate

2.1.2 InChI

InChI=1S/C15H16N2O6S2.Na.H2O/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);;1H2/q;+1;/p-1/t7-,8-,9+,12-;;/m1../s1

2.1.3 InChI Key

BVGLWBKHBMAPKY-QBGWIPKPSA-M

2.1.4 Canonical SMILES

CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CSC=C3)C(=O)O)C(=O)[O-])C.O.[Na+]

2.1.5 Isomeric SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CSC=C3)C(=O)O)C(=O)[O-])C.O.[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ticarcillin Monosodium

2. Ticarcillin Monosodium Monohydrate

3. 74682-62-5

4. Ticarcillin Monosodium (usp)

5. Chembl3989647

6. D06138

7. Q27256368

8. Sodium;(2s,5r,6r)-6-[[(2r)-2-carboxy-2-thiophen-3-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate

2.3 Create Date

2008-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₇N₂NaO₇S₂
Molecular Weight	424.4 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	424.03748751 g/mol
Monoisotopic Mass	424.03748751 g/mol
Topological Polar Surface Area	181 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	646
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3