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    Aldoxorubicin Hydrochloride

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Aldoxorubicin hydrochloride, Hy-16261b, Cs-0077171, Q27288392
    Molecular Formula
    C37H43ClN4O13
    Molecular Weight
    787.2  g/mol
    InChI Key
    NGKHWQPYPXRQTM-DYFPQNABSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(Z)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide;hydrochloride
    2.1.2 InChI
    InChI=1S/C37H42N4O13.ClH/c1-17-32(46)20(38)13-27(53-17)54-22-15-37(51,23(16-42)39-40-24(43)9-4-3-5-12-41-25(44)10-11-26(41)45)14-19-29(22)36(50)31-30(34(19)48)33(47)18-7-6-8-21(52-2)28(18)35(31)49;/h6-8,10-11,17,20,22,27,32,42,46,48,50-51H,3-5,9,12-16,38H2,1-2H3,(H,40,43);1H/b39-23-;/t17-,20-,22-,27-,32+,37-;/m0./s1
    2.1.3 InChI Key
    NGKHWQPYPXRQTM-DYFPQNABSA-N
    2.1.4 Canonical SMILES
    CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=NNC(=O)CCCCCN6C(=O)C=CC6=O)CO)O)N)O.Cl
    2.1.5 Isomeric SMILES
    C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(/C(=N\NC(=O)CCCCCN6C(=O)C=CC6=O)/CO)O)N)O.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Aldoxorubicin Hydrochloride

    2. Hy-16261b

    3. Cs-0077171

    4. Q27288392

    2.3 Create Date
    2017-09-12
    3 Chemical and Physical Properties
    Molecular Weight 787.2 g/mol
    Molecular Formula C37H43ClN4O13
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count12
    Exact Mass786.2515151 g/mol
    Monoisotopic Mass786.2515151 g/mol
    Topological Polar Surface Area268 Ų
    Heavy Atom Count55
    Formal Charge0
    Complexity1510
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2