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    Chemistry

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    Also known as: Nexatoclax [inn], An58d9y7yz, Schembl22077386, Schembl30361454, Schembl30361596, Lp118
    Molecular Formula
    C47H53ClN8O8S
    Molecular Weight
    925.5  g/mol
    InChI Key
    AICNKYZLGPRISR-BHVANESWSA-N
    FDA UNII
    AN58D9Y7YZ
    Nexatoclax
    1 2D Structure

    Nexatoclax

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
    2.1.2 InChI
    InChI=1S/C47H53ClN8O8S/c1-47(2)14-12-33(39(27-47)31-4-6-34(48)7-5-31)29-53-17-19-54(20-18-53)35-8-10-38(41(25-35)55-16-3-21-64-46-43(55)24-32-13-15-49-44(32)51-46)45(57)52-65(60,61)37-9-11-40(42(26-37)56(58)59)50-28-36-30-62-22-23-63-36/h4-11,13,15,24-26,36,50H,3,12,14,16-23,27-30H2,1-2H3,(H,49,51)(H,52,57)/t36-/m0/s1
    2.1.3 InChI Key
    AICNKYZLGPRISR-BHVANESWSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    AN58D9Y7YZ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Nexatoclax [inn]

    2. An58d9y7yz

    3. Schembl22077386

    4. Schembl30361454

    5. Schembl30361596

    6. Lp118

    7. 2290611-27-5

    8. Benzamide, 4-(4-((2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl)methyl)-1-piperazinyl)-2-(3,4-dihydro-2h-pyrrolo(3',2':5,6)pyrido(2,3-b)(1,4)oxazepin-1(7h)-yl)-n-((4-(((2s)-1,4-dioxan-2-ylmethyl)amino)-3-nitrophenyl)sulfonyl)-

    2.4 Create Date
    2020-06-27
    3 Chemical and Physical Properties
    Molecular Weight 925.5 g/mol
    Molecular Formula C47H53ClN8O8S
    XLogP37.7
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count11
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area196
    Heavy Atom Count65
    Formal Charge0
    Complexity1780
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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