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ACTIVE PHARMA INGREDIENTS

1 API Suppliers, 1 CEP/COS

1 API Suppliers
1 CEP/COS

FINISHED DOSAGE FORMULATIONS

8 FDF Dossiers, 8 Europe

8 FDF Dossiers
8 Europe

DIGITAL CONTENT

1 DATA COMPILATION #PharmaFlow

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1 DATA COMPILATION #PharmaFlow

GLOBAL SALES INFORMATION

8 Finished Drug Prices

globalSalesInformation
8 Finished Drug Prices

Synopsis

ACTIVE PHARMA INGREDIENTS

API Suppliers

USDMF

CEP/COS

JDMF

EU WC

KDMF

NDC API

VMF

Listed Suppliers

API REF. PRICE (USD/KG)

$ 0

MARKET PLACE

API

FDF

0INTERMEDIATES

FINISHED DOSAGE FORMULATIONS

FDF Dossiers

FDA Orange Book

Europe

Canada

Australia

South Africa

Listed Dossiers

0 DRUGS IN DEVELOPMENT

DRUG PRODUCT COMPOSITIONS

REF. STANDARDS OR IMPURITIES

EDQM

USP

Others

PATENTS & EXCLUSIVITIES

US Patents

US Exclusivities

Health Canada Patents

DIGITAL CONTENT

Data Compilation #PharmaFlow

Stock Recap #PipelineProspector

Weekly News Recap #Phispers

News #PharmaBuzz

GLOBAL SALES INFORMATION

US Medicaid (USD)

Annual Reports (USD Million)

Finished Drug Prices

0RELATED EXCIPIENT COMPANIES

0EXCIPIENTS BY APPLICATIONS

Chemistry

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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