1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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;N,N'-dibenzylethane-1,2-diamine

2.1.2 InChI

InChI=1S/2C19H18ClN3O5S.C16H20N2/c2*1-8-11(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;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);1-10,17-18H,11-14H2

2.1.3 InChI Key

COCFKSXGORCFOW-UHFFFAOYSA-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(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ft-0659154

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₅₄H₅₆Cl₂N₈O₁₀S₂
Molecular Weight	1112.1 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	15
Exact Mass	1110.2937877 g/mol
Monoisotopic Mass	1110.2937877 g/mol
Topological Polar Surface Area	300 Å²
Heavy Atom Count	76
Formal Charge	0
Complexity	893
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

Cloxacillin Benzathine

Cloxacillin Benzathine

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