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    Chemistry

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    Also known as: Alarelin acetate, 148029-26-9, Chembl3903794, Akos037515783
    Molecular Formula
    C56H78N16O12
    Molecular Weight
    1167.3  g/mol
    InChI Key
    QLGKMLRGKPKGKI-UHFFFAOYSA-N
    Alarelin Acetate
    1 2D Structure

    Alarelin Acetate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[1-[[1-[[1-[[1-[[1-[[1-[[5-(diaminomethylideneamino)-1-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
    2.1.2 InChI
    InChI=1S/C56H78N16O12/c1-5-60-54(83)45-13-9-21-72(45)55(84)39(12-8-20-61-56(57)58)66-50(79)40(22-30(2)3)67-47(76)31(4)64-49(78)41(23-32-14-16-35(74)17-15-32)68-53(82)44(28-73)71-51(80)42(24-33-26-62-37-11-7-6-10-36(33)37)69-52(81)43(25-34-27-59-29-63-34)70-48(77)38-18-19-46(75)65-38/h6-7,10-11,14-17,26-27,29-31,38-45,62,73-74H,5,8-9,12-13,18-25,28H2,1-4H3,(H,59,63)(H,60,83)(H,64,78)(H,65,75)(H,66,79)(H,67,76)(H,68,82)(H,69,81)(H,70,77)(H,71,80)(H4,57,58,61)
    2.1.3 InChI Key
    QLGKMLRGKPKGKI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Alarelin Acetate

    2. 148029-26-9

    3. Chembl3903794

    4. Akos037515783

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 1167.3 g/mol
    Molecular Formula C56H78N16O12
    XLogP3-0.6
    Hydrogen Bond Donor Count15
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count30
    Exact Mass1166.59851199 g/mol
    Monoisotopic Mass1166.59851199 g/mol
    Topological Polar Surface Area432 Ų
    Heavy Atom Count84
    Formal Charge0
    Complexity2320
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count9
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    API SUPPLIERS

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    [{"dataSource":"API Export","activeIngredients":"","year":"2023","qtr":"Q2","strtotime":1687717800,"product":"CS-L-00126 \/ ALARELIN ACETATE","address":"17 LOTUS BUSINESS PARK,NEW LINK RD ANDHERI W","city":"MUMBAI,MAHARASHTRA","supplier":"CLEARSYNTH LABS LIMITED","supplierCountry":"INDIA","foreign_port":"MINSK","customer":"RUBIKON LTD","customerCountry":"BELARUS","quantity":"0.00","actualQuantity":"2","unit":"GMS","unitRateFc":"33107.5","totalValueFC":"803","currency":"INR","unitRateINR":32999.966999999997,"date":"26-Jun-2023","totalValueINR":"65999.934","totalValueInUsd":"803","indian_port":"BOMBAY AIR","hs_no":"29420090","bill_no":"0","productDescription":"API","marketType":"REGULATED MARKET","country":"BELARUS","selfForZScoreResived":"Pharma Grade","supplierPort":"BOMBAY AIR","supplierAddress":"17 LOTUS BUSINESS PARK,NEW LINK RD ANDHERI W, MUMBAI,MAHARASHTRA","customerAddress":""}]
    26-Jun-2023
    26-Jun-2023
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