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    Avermectin

    ACTIVE PHARMA INGREDIENTS

    MARKET PLACE

    PharmaCompass
    $ API Ref.Price (USD/KG) : 410Xls

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    2D Structure
    Also known as: (1'r,2r,3s,4's,6s,8'r,12's,13's,20'r,21'r,24's)-2-[(2s)-butan-2-yl]-21',24'-dihydroxy-12'-[(2r,4s,5s,6s)-5-[(2s,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
    Molecular Formula
    C48H72O14
    Molecular Weight
    873.1  g/mol
    InChI Key
    RRZXIRBKKLTSOM-VRFQAOMKSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1'R,2R,3S,4'S,6S,8'R,12'S,13'S,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
    2.1.2 InChI
    InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
    2.1.3 InChI Key
    RRZXIRBKKLTSOM-VRFQAOMKSA-N
    2.1.4 Canonical SMILES
    CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C
    2.1.5 Isomeric SMILES
    CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. (1'r,2r,3s,4's,6s,8'r,12's,13's,20'r,21'r,24's)-2-[(2s)-butan-2-yl]-21',24'-dihydroxy-12'-[(2r,4s,5s,6s)-5-[(2s,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 873.1 g/mol
    Molecular Formula C48H72O14
    XLogP33.8
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count8
    Exact Mass872.49220697 g/mol
    Monoisotopic Mass872.49220697 g/mol
    Topological Polar Surface Area170 Ų
    Heavy Atom Count62
    Formal Charge0
    Complexity1730
    Isotope Atom Count0
    Defined Atom Stereocenter Count20
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count3
    Covalently Bonded Unit Count1