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    Chemistry

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    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
    Avermectin
    1 2D Structure

    Avermectin

    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

    API Reference Price

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    [{"dataSource":"API Import","activeIngredients":"","year":"2021","qtr":"Q3","strtotime":1628188200,"product":"AVERMECTIN","address":"7-1-27, AMEERPET","city":"HYDERABAD, ANDHRA PRADESH","supplier":"NORTH CHINA PHARMACEUTICAL CO., LTD.","supplierCountry":"CHINA","foreign_port":"BEIJING","customer":"DR. REDDY\\'S LABORATORIES","customerCountry":"INDIA","quantity":"2.00","actualQuantity":"2","unit":"KGS","unitRateFc":"475","totalValueFC":"961.9","currency":"USD","unitRateINR":"35672.5","date":"06-Aug-2021","totalValueINR":"71345","totalValueInUsd":"961.9","indian_port":"HYDERABAD AIR","hs_no":"29322090","bill_no":"4957559","productDescription":"API","marketType":"REGULATED MARKET","country":"CHINA","selfForZScoreResived":"Pharma Grade","supplierPort":"BEIJING","supplierAddress":"","customerAddress":"7-1-27, AMEERPET"},{"dataSource":"API Import","activeIngredients":"","year":"2024","qtr":"Q4","strtotime":1727721000,"product":"DORAMECTIN VET,IUPAC NAME25-CYCLOHEXYL-5-O-DEMETHYL-25-DE(1- METHYLPROPYL) AVERMECTIN A1A,CAS NO:117704-25-3","address":"PLOT NO-51,MEENAKSHI BAMBOO,GACHIB","city":"HYDERABAD,TELANGANA","supplier":"LIVZON GROUP NINGXIA ","supplierCountry":"CHINA","foreign_port":"SHANGHAI","customer":"CRONUS PHARMA SPECIALITIES ","customerCountry":"INDIA","quantity":"15.00","actualQuantity":"15","unit":"KGS","unitRateFc":"1650","totalValueFC":"24918.9","currency":"USD","unitRateINR":"139590","date":"01-Oct-2024","totalValueINR":"2093850","totalValueInUsd":"24918.9","indian_port":"GMR HYDERABAD AVIATION-SEZ","hs_no":"29419090","bill_no":"5894792","productDescription":"API","marketType":"REGULATED MARKET","country":"CHINA","selfForZScoreResived":"Pharma Grade","supplierPort":"SHANGHAI","supplierAddress":"TOUSHI ROAD WEST,PROVINCIAL HIGHWAY SOUTH PINGLUO INDUSTRIAL SDNF China","customerAddress":"PLOT NO-51,MEENAKSHI BAMBOO,GACHIB"}]
    06-Aug-2021
    01-Oct-2024
    KGS
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