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    Valnemulin

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: Econor, 101312-92-9, 2ahc415bqg, [(1s,2r,3s,4s,6r,7r,8r,14r)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[[(2r)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate, Acetic acid,[[2-[[(2r)-2-amino-3-methyl-1-oxobutyl]amino]-1,1-dimethylethyl]thio]-,(3as,4r,5s,6s,8r,9r,9ar,10r)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3ah-cyclopentacycloocten-8-ylester, Valnemulin [inn:ban]
    Molecular Formula
    C31H52N2O5S
    Molecular Weight
    564.8  g/mol
    InChI Key
    LLYYNOVSVPBRGV-MVNKZKPCSA-N
    FDA UNII
    2AHC415BQG
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate
    2.1.2 InChI
    InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19-,20+,22-,24-,25+,26+,29-,30+,31+/m1/s1
    2.1.3 InChI Key
    LLYYNOVSVPBRGV-MVNKZKPCSA-N
    2.1.4 Canonical SMILES
    CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N)C
    2.1.5 Isomeric SMILES
    C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)[C@@H](C(C)C)N)C
    2.2 Other Identifiers
    2.2.1 UNII
    2AHC415BQG
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Econor

    2.3.2 Depositor-Supplied Synonyms

    1. Econor

    2. 101312-92-9

    3. 2ahc415bqg

    4. [(1s,2r,3s,4s,6r,7r,8r,14r)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[[(2r)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate

    5. Acetic Acid,[[2-[[(2r)-2-amino-3-methyl-1-oxobutyl]amino]-1,1-dimethylethyl]thio]-,(3as,4r,5s,6s,8r,9r,9ar,10r)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3ah-cyclopentacycloocten-8-ylester

    6. Valnemulin [inn:ban]

    7. Unii-2ahc415bqg

    8. Ncgc00167968-01

    9. Valnemulin [mi]

    10. Valnemulin [mart.]

    11. Dsstox_cid_26751

    12. Dsstox_rid_81876

    13. Dsstox_gsid_46751

    14. Schembl216709

    15. Chembl1688852

    16. Dtxsid2046751

    17. (hydroxy-tetramethyl-oxo-vinyl-[?]yl) 2-[2-[[(2r)-2-amino-3-methyl-butanoyl]amino]-1,1-dimethyl-ethyl]sulfanylacetate

    18. Tox21_112596

    19. Zinc30727788

    20. Valnemulin [ema Epar Veterinary]

    21. ((2-((r)-2-amino-3-methylbutyramido)-1,1-dimethylethyl)thio)acetic Acid, 8-ester With (3as,4r,5s,6s,8r,9r,9ar,10r)-octahydro-5,8-dihydroxy-4,6,9,10-tetramethyl-6-vinyl-3a,9-propano-3ah-cyclopentacycloocten-1(4h)-one

    22. Cas-101312-92-9

    23. Ab01566922_01

    24. Q7912519

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 564.8 g/mol
    Molecular Formula C31H52N2O5S
    XLogP35.3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count10
    Exact Mass564.35969394 g/mol
    Monoisotopic Mass564.35969394 g/mol
    Topological Polar Surface Area144 Ų
    Heavy Atom Count39
    Formal Charge0
    Complexity969
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    * Pigs:

    The treatment and prevention of swine dysentery. The treatment of clinical signs of porcine proliferative enteropathy (ileitis). The prevention of clinical signs of porcine colonic spirochaetosis (colitis) when the disease has been diagnosed in the herd. Treatment and prevention of swine enzootic pneumonia. At the recommended dosage of 1012 mg/kg bodyweight lung lesions and weight loss are reduced, but infection with Mycoplasma hyopneumoniae is not eliminated.

    * Rabbits:

    Reduction of mortality during an outbreak of epizootic rabbit enteropathy (ERE). Treatment should be started early in the outbreak, when the first rabbit has been diagnosed with the disease clinically.

    5 Pharmacology and Biochemistry
    5.1 ATC Code

    QJ01XQ02