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    Dihydroergotoxine Mesylate

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    FINISHED DOSAGE FORMULATIONS

    DIGITAL CONTENT

    GLOBAL SALES INFORMATION

    REF. STANDARDS & IMPURITIES

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    2D Structure
    Also known as: Ergoloid-mesylates, Ergoloid_mesylate, Chebi:181460, Nicotinebi-l-(+)-tartrate, 12'-hydroxy-2'-isopropyl-3',6',18-trioxo-5'-tert-pentyl-9,10-dihydroergotaman #, N-[2-hydroxy-7-(2-methylbutan-2-yl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-g]quinoline-9-carboxamide
    Molecular Formula
    C33H45N5O5
    Molecular Weight
    591.7  g/mol
    InChI Key
    YLXBZBPHTNJZQE-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[2-hydroxy-7-(2-methylbutan-2-yl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
    2.1.2 InChI
    InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39)
    2.1.3 InChI Key
    YLXBZBPHTNJZQE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC(C)(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Ergoloid-mesylates

    2. Ergoloid_mesylate

    3. Chebi:181460

    4. Nicotinebi-l-(+)-tartrate

    5. 12'-hydroxy-2'-isopropyl-3',6',18-trioxo-5'-tert-pentyl-9,10-dihydroergotaman #

    6. N-[2-hydroxy-7-(2-methylbutan-2-yl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-g]quinoline-9-carboxamide

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 591.7 g/mol
    Molecular Formula C33H45N5O5
    XLogP33.5
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass591.34206955 g/mol
    Monoisotopic Mass591.34206955 g/mol
    Topological Polar Surface Area118 Ų
    Heavy Atom Count43
    Formal Charge0
    Complexity1180
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count7
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1