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    Monomethyl Auristatin E

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    $ API Ref.Price (USD/KG) : 817,865Xls

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    2D Structure
    Also known as: Mmae, 474645-27-7, Schembl16645126, Ex-a636, Monomethyl auristatin e (vedotin), Akos032947340
    Molecular Formula
    C39H67N5O7
    Molecular Weight
    718.0  g/mol
    InChI Key
    DASWEROEPLKSEI-AWNAIHLBSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-N-[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
    2.1.2 InChI
    InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34?,35+,36+/m0/s1
    2.1.3 InChI Key
    DASWEROEPLKSEI-AWNAIHLBSA-N
    2.1.4 Canonical SMILES
    CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC
    2.1.5 Isomeric SMILES
    CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Mmae

    2. 474645-27-7

    3. Schembl16645126

    4. Ex-a636

    5. Monomethyl Auristatin E (vedotin)

    6. Akos032947340

    7. D09691

    2.3 Create Date
    2011-08-02
    3 Chemical and Physical Properties
    Molecular Weight 718.0 g/mol
    Molecular Formula C39H67N5O7
    XLogP34.1
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count20
    Exact Mass717.50404949 g/mol
    Monoisotopic Mass717.50404949 g/mol
    Topological Polar Surface Area150 Ų
    Heavy Atom Count51
    Formal Charge0
    Complexity1100
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1