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    CAS 1180002-01-0

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