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    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: 161730-11-6, Fg109007, H-cys-ala-thr-gln-ile-ile-thr-phe-glu-ser-phe-lys-glu-asn-leu-lys-asp-oh; h-catqiitfesfkenlkd-oh
    Molecular Formula
    C88H139N21O29S
    Molecular Weight
    1987.2  g/mol
    InChI Key
    KKTUYEKPKDMWIJ-FTUBLUPZSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid
    2.1.2 InChI
    InChI=1S/C88H139N21O29S/c1-10-44(5)68(106-78(127)54(28-31-63(92)113)99-86(135)70(47(8)111)108-72(121)46(7)94-73(122)51(91)42-139)84(133)107-69(45(6)11-2)85(134)109-71(48(9)112)87(136)103-59(38-50-24-16-13-17-25-50)81(130)98-56(30-33-66(117)118)77(126)105-62(41-110)83(132)101-58(37-49-22-14-12-15-23-49)80(129)96-52(26-18-20-34-89)74(123)97-55(29-32-65(115)116)76(125)102-60(39-64(93)114)82(131)100-57(36-43(3)4)79(128)95-53(27-19-21-35-90)75(124)104-61(88(137)138)40-67(119)120/h12-17,22-25,43-48,51-62,68-71,110-112,139H,10-11,18-21,26-42,89-91H2,1-9H3,(H2,92,113)(H2,93,114)(H,94,122)(H,95,128)(H,96,129)(H,97,123)(H,98,130)(H,99,135)(H,100,131)(H,101,132)(H,102,125)(H,103,136)(H,104,124)(H,105,126)(H,106,127)(H,107,133)(H,108,121)(H,109,134)(H,115,116)(H,117,118)(H,119,120)(H,137,138)/t44-,45-,46-,47+,48+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,68-,69-,70-,71-/m0/s1
    2.1.3 InChI Key
    KKTUYEKPKDMWIJ-FTUBLUPZSA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 161730-11-6

    2. Fg109007

    3. H-cys-ala-thr-gln-ile-ile-thr-phe-glu-ser-phe-lys-glu-asn-leu-lys-asp-oh; H-catqiitfesfkenlkd-oh

    2.3 Create Date
    2017-10-20
    3 Chemical and Physical Properties
    Molecular Weight 1987.2 g/mol
    Molecular Formula C88H139N21O29S
    XLogP3-11.9
    Hydrogen Bond Donor Count29
    Hydrogen Bond Acceptor Count33
    Rotatable Bond Count68
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area841
    Heavy Atom Count139
    Formal Charge0
    Complexity4130
    Isotope Atom Count0
    Defined Atom Stereocenter Count21
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1