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    Milbemycin Oxime
    Also known as: Milbemycin a, 5-oxime, Unii-0502pun0gt, Cga-179246, Schembl120526, 0502pun0gt, Hy-b0778
    Molecular Formula
    C63H88N2O14
    Molecular Weight
    1097.4  g/mol
    InChI Key
    CKVMAPHTVCTEMM-ALPQRHTBSA-N
    1 2D Structure

    Milbemycin Oxime

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21Z,24S)-6'-ethyl-24-hydroxy-21-hydroxyimino-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one;(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21Z,24S)-24-hydroxy-21-hydroxyimino-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
    2.1.2 InChI
    InChI=1S/C32H45NO7.C31H43NO7/c1-6-27-21(4)12-13-31(40-27)17-25-16-24(39-31)11-10-20(3)14-19(2)8-7-9-23-18-37-29-28(33-36)22(5)15-26(30(34)38-25)32(23,29)35;1-18-7-6-8-23-17-36-28-27(32-35)21(4)14-26(31(23,28)34)29(33)37-25-15-24(10-9-19(2)13-18)39-30(16-25)12-11-20(3)22(5)38-30/h7-10,15,19,21,24-27,29,35-36H,6,11-14,16-18H2,1-5H3;6-9,14,18,20,22,24-26,28,34-35H,10-13,15-17H2,1-5H3/b8-7+,20-10+,23-9+,33-28-;7-6+,19-9+,23-8+,32-27-/t19-,21-,24+,25-,26-,27+,29+,31+,32+;18-,20-,22+,24+,25-,26-,28+,30-,31+/m00/s1
    2.1.3 InChI Key
    CKVMAPHTVCTEMM-ALPQRHTBSA-N
    2.1.4 Canonical SMILES
    CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)C.CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)OC1C
    2.1.5 Isomeric SMILES
    CC[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]\5[C@@]4([C@@H](C=C(/C5=N/O)C)C(=O)O3)O)C)\C)C.C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]\5[C@@]4([C@@H](C=C(/C5=N/O)C)C(=O)O3)O)C)\C)O[C@@H]1C
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Interceptor

    2. Milbe Mite

    3. Milbemycin A, 5-oxime

    4. Milbemycin Oxime

    2.2.2 Depositor-Supplied Synonyms

    1. Milbemycin A, 5-oxime

    2. Unii-0502pun0gt

    3. Cga-179246

    4. Schembl120526

    5. 0502pun0gt

    6. Hy-b0778

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 1097.4 g/mol
    Molecular Formula C63H88N2O14
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count16
    Rotatable Bond Count1
    Exact Mass1096.62355549 g/mol
    Monoisotopic Mass1096.62355549 g/mol
    Topological Polar Surface Area214 Ų
    Heavy Atom Count79
    Formal Charge0
    Complexity2260
    Isotope Atom Count0
    Defined Atom Stereocenter Count18
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count8
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anthelmintics

    Agents that kill parasitic worms. They are used therapeutically in the treatment of HELMINTHIASIS in man and animal. (See all compounds classified as Anthelmintics.)

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