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    BUILDING BLOCK

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    Chemistry

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    Also known as: Zinc3983817
    Molecular Formula
    C21H30N2O
    Molecular Weight
    326.5  g/mol
    InChI Key
    HVPVPQFZGNASDB-XSUYJZTMSA-N
    CAS 1180002-01-0
    1 2D Structure

    CAS 1180002-01-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S,2R,9S,12R,13R,16S)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,7,18-trien-16-ol
    2.1.2 InChI
    InChI=1S/C21H30N2O/c1-12-19-18(23-22-12)11-17-15-5-4-13-10-14(24)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-17,24H,5-11H2,1-3H3,(H,22,23)/t14-,15-,16+,17+,20-,21-/m0/s1
    2.1.3 InChI Key
    HVPVPQFZGNASDB-XSUYJZTMSA-N
    2.1.4 Canonical SMILES
    CC1=C2C(=NN1)CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C
    2.1.5 Isomeric SMILES
    CC1=C2C(=NN1)C[C@H]3[C@@]2(CC[C@@H]4[C@@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Zinc3983817

    2.3 Create Date
    2006-11-09
    3 Chemical and Physical Properties
    Molecular Weight 326.5 g/mol
    Molecular Formula C21H30N2O
    XLogP34.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count0
    Exact Mass326.235813585 g/mol
    Monoisotopic Mass326.235813585 g/mol
    Topological Polar Surface Area48.9 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity574
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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