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    Dolastatin 10

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Nsc376128, From dolabella auricularia (sea hare), Neuro_000215, Schembl13840941, Ft-0699905
    Molecular Formula
    C42H68N6O6S
    Molecular Weight
    785.1  g/mol
    InChI Key
    OFDNQWIFNXBECV-UHFFFAOYSA-N
    2-(dimethylamino)-N-[1-({3-methoxy-1-[2-(1-methoxy-2-methyl-2-{[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl}(methyl)carbamoyl)-2-methylpropyl]-3-methylbutanamide is a natural product found in Dolabella auricularia with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
    2.1.2 InChI
    InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)
    2.1.3 InChI Key
    OFDNQWIFNXBECV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Nsc376128

    2. From Dolabella Auricularia (sea Hare)

    3. Neuro_000215

    4. Schembl13840941

    5. Ft-0699905

    2.3 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 785.1 g/mol
    Molecular Formula C42H68N6O6S
    XLogP35.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count21
    Exact Mass784.49210508 g/mol
    Monoisotopic Mass784.49210508 g/mol
    Topological Polar Surface Area162 Ų
    Heavy Atom Count55
    Formal Charge0
    Complexity1220
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count9
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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