Phenoxymethylpenicilline Benzathine Tetrahydrate

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Phenoxymethylpenicilline Benzathine Tetrahydrate

Also known as: 44mhh77oic, Hydrous phenoxymethylpenicillin benzathine, Benzathine phenoxymethylpenicillin tetrahydrate, Phenoxymethylpenicilline benzathine tetrahydrate, Unii-44mhh77oic, Q27258749

Molecular Formula

C₄₈H₇₂N₆O₁₈S₂

Molecular Weight

1085.2 g/mol

InChI Key

DCRXCEXZTVLLCN-RJCPZQRPSA-N

FDA UNII

44MHH77OIC

1 2D Structure

Phenoxymethylpenicilline Benzathine Tetrahydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N,N'-dibenzylethane-1,2-diamine;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;octahydrate

2.1.2 InChI

InChI=1S/2C16H18N2O5S.C16H20N2.8H2O/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;;;;;;;;/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2;8*1H2/t2*11-,12+,14-;;;;;;;;;/m11........./s1

2.1.3 InChI Key

DCRXCEXZTVLLCN-RJCPZQRPSA-N

2.1.4 Canonical SMILES

CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C.CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2.O.O.O.O.O.O.O.O

2.1.5 Isomeric SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2.O.O.O.O.O.O.O.O

2.2 Other Identifiers

2.2.1 UNII

44MHH77OIC

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 44mhh77oic

2. Hydrous Phenoxymethylpenicillin Benzathine

3. Benzathine Phenoxymethylpenicillin Tetrahydrate

4. Phenoxymethylpenicilline Benzathine Tetrahydrate

5. Unii-44mhh77oic

6. Q27258749

7. Benzathine Phenoxymethylpenicillin Tetrahydrate [who-dd]

8. 1,2-ethanediamine, N,n'-bis(phenylmethyl)-, Bis((2s-(2.alpha.,5.alpha.,6.beta.))-3,3-dimethyl-7-oxo-6-((phenoxyacetyl)amino)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate), Octahydrate

9. 1,2-ethanediamine, N,n'-bis(phenylmethyl)-, Bis((2s-(2alpha,5alpha,6beta))-3,3-dimethyl-7-oxo-6-((phenoxyacetyl)amino)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate), Octahydrate

10. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 3,3-dimethyl-7-oxo-6-((phenoxyacetyl)amino)-, (2s-(2.alpha.,5.alpha.,6.beta.)), Compd. With N,n'-bis(phenylmethyl)-1,2-ethanediamine (2:1), Octahydrate

11. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 3,3-dimethyl-7-oxo-6-((phenoxyacetyl)amino)-, (2s-(2alpha,5alpha,6beta)), Compd. With N,n'-bis(phenylmethyl)-1,2-ethanediamine (2:1), Octahydrate

2.4 Create Date

2014-11-22

3 Chemical and Physical Properties

Molecular Formula	C₄₈H₇₂N₆O₁₈S₂
Molecular Weight	1085.2 g/mol
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	17
Exact Mass	1084.43445182 g/mol
Monoisotopic Mass	1084.43445182 g/mol
Topological Polar Surface Area	275 Å²
Heavy Atom Count	74
Formal Charge	0
Complexity	718
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	11