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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Cefmenoxime hcl, Chebi:31370, Cmx, (6r,7r)-7-{[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1h-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride (2:1), 7beta-{[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1h-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydropenam-4-carboxylic acid hydrochloride (2:1)

Molecular Formula

C₃₂H₃₅ClN₁₈O₁₀S₆

Molecular Weight

1059.6 g/mol

InChI Key

MPTNDTIREFCQLK-UNVJPQNDSA-N

1 2D Structure

Cefmenoxime HCl

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydron;chloride

2.1.2 InChI

InChI=1S/2C16H17N9O5S3.ClH/c2*1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7;/h2*5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29);1H/b2*21-8-;/t2*9-,13-;/m11./s1

2.1.3 InChI Key

MPTNDTIREFCQLK-UNVJPQNDSA-N

2.1.4 Canonical SMILES

[H+].CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.[Cl-]

2.1.5 Isomeric SMILES

[H+].CN1N=NN=C1SCC2=C(N3C(=O)[C@H]([C@H]3SC2)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)C(=O)O.CN1N=NN=C1SCC2=C(N3C(=O)[C@H]([C@H]3SC2)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)C(=O)O.[Cl-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Cefmenoxime Hcl

2. Chebi:31370

3. Cmx

4. (6r,7r)-7-{[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1h-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid Hydrochloride (2:1)

5. 7beta-{[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1h-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydropenam-4-carboxylic Acid Hydrochloride (2:1)

2.3 Create Date

2010-05-07

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₅ClN₁₈O₁₀S₆
Molecular Weight	1059.6 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	29
Rotatable Bond Count	16
Exact Mass	1058.0796341 g/mol
Monoisotopic Mass	1058.0796341 g/mol
Topological Polar Surface Area	539 Å²
Heavy Atom Count	67
Formal Charge	0
Complexity	890
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4