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    FSH-beta-(1-15)

    PharmaCompass
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    2D Structure
    Also known as: 135077-24-6, Follicle stimulating-hormone-beta subunit (1-15), Dtxsid20159241
    Molecular Formula
    C70H120N18O27S
    Molecular Weight
    1677.9  g/mol
    InChI Key
    ZBFBWZHAEGOWEQ-ADWKDTIBSA-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,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]pentanedioic acid
    2.1.2 InChI
    InChI=1S/C70H120N18O27S/c1-12-31(6)51(65(109)75-34(9)56(100)84-52(32(7)13-2)66(110)78-40(19-22-49(96)97)59(103)76-38(17-15-16-24-71)58(102)79-41(70(114)115)20-23-50(98)99)86-69(113)55(36(11)91)88-67(111)53(33(8)14-3)85-62(106)43(27-47(74)93)81-68(112)54(35(10)90)87-61(105)42(25-30(4)5)80-60(104)39(18-21-48(94)95)77-64(108)45(29-116)83-63(107)44(28-89)82-57(101)37(72)26-46(73)92/h30-45,51-55,89-91,116H,12-29,71-72H2,1-11H3,(H2,73,92)(H2,74,93)(H,75,109)(H,76,103)(H,77,108)(H,78,110)(H,79,102)(H,80,104)(H,81,112)(H,82,101)(H,83,107)(H,84,100)(H,85,106)(H,86,113)(H,87,105)(H,88,111)(H,94,95)(H,96,97)(H,98,99)(H,114,115)/t31-,32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45-,51-,52-,53-,54-,55-/m0/s1
    2.1.3 InChI Key
    ZBFBWZHAEGOWEQ-ADWKDTIBSA-N
    2.1.4 Canonical SMILES
    CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(CC(=O)N)N
    2.1.5 Isomeric SMILES
    CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)N
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Follicle Stimulating Hormone Beta Subunit (1-15)

    2. Follicle Stimulating Hormone, Beta Subunit (1-15)

    2.2.2 Depositor-Supplied Synonyms

    1. 135077-24-6

    2. Follicle Stimulating-hormone-beta Subunit (1-15)

    3. Dtxsid20159241

    2.3 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 1677.9 g/mol
    Molecular Formula C70H120N18O27S
    XLogP3-10.7
    Hydrogen Bond Donor Count26
    Hydrogen Bond Acceptor Count30
    Rotatable Bond Count58
    Exact Mass1676.82910180 g/mol
    Monoisotopic Mass1676.82910180 g/mol
    Topological Polar Surface Area757 Ų
    Heavy Atom Count116
    Formal Charge0
    Complexity3410
    Isotope Atom Count0
    Defined Atom Stereocenter Count20
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1