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ACTIVE PHARMA INGREDIENTS

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Also known as: 37203-95-5, Ampicillin mixture with cloxacillin, 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-4- thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid,mixt. with 6-(((3-(2-chlorophenyl)-5-methyl-4-isox azolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1- azabicyclo(3.2.0)heptane-2-carboxylic acid

Molecular Formula

C₃₅H₃₇ClN₆O₉S₂

Molecular Weight

785.3 g/mol

InChI Key

QHQUZKWKSZIMPO-VFCPWSTESA-N

1 2D Structure

Ampicillin Mixture With Cloxacillin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

2.1.2 InChI

InChI=1S/C19H18ClN3O5S.C16H19N3O4S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t13-,14+,17-;9?,10-,11-,14-/m11/s1

2.1.3 InChI Key

QHQUZKWKSZIMPO-VFCPWSTESA-N

2.1.4 Canonical SMILES

CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O.CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C

2.1.5 Isomeric SMILES

CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O.CC1([C@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Ampiclox

2. Viccillin S (combination), Ampicillin Sodium Salt

3. Viccillin S (combination), Cloxacillin Sodium Salt

2.2.2 Depositor-Supplied Synonyms

1. 37203-95-5

2. Ampicillin Mixture With Cloxacillin

3. 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-4- Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid,mixt. With 6-(((3-(2-chlorophenyl)-5-methyl-4-isox Azolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1- Azabicyclo(3.2.0)heptane-2-carboxylic Acid

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₃₅H₃₇ClN₆O₉S₂
Molecular Weight	785.3 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	8
Exact Mass	784.1751968 g/mol
Monoisotopic Mass	784.1751968 g/mol
Topological Polar Surface Area	276 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	1280
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2