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    Technical details about CAS 21269-13-6, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 21269-13-6

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 21269-13-6, Einecs 244-306-4, (16beta)-21-acetyloxy-2'-methylpregnano[17,16-d]oxazol-4-ene-3,20-dione
    Molecular Formula
    C25H33NO5
    Molecular Weight
    427.5  g/mol
    InChI Key
    VVMRUTPNARVFIR-WFTCPIGBSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-oxo-2-[(1R,2S,4R,8S,9S,12S,13R)-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,17-dien-8-yl]ethyl] acetate
    2.1.2 InChI
    InChI=1S/C25H33NO5/c1-14-26-25(21(29)13-30-15(2)27)22(31-14)12-20-18-6-5-16-11-17(28)7-9-23(16,3)19(18)8-10-24(20,25)4/h11,18-20,22H,5-10,12-13H2,1-4H3/t18-,19+,20+,22-,23+,24+,25-/m1/s1
    2.1.3 InChI Key
    VVMRUTPNARVFIR-WFTCPIGBSA-N
    2.1.4 Canonical SMILES
    CC1=NC2(C(O1)CC3C2(CCC4C3CCC5=CC(=O)CCC45C)C)C(=O)COC(=O)C
    2.1.5 Isomeric SMILES
    CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)C(=O)COC(=O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 21269-13-6

    2. Einecs 244-306-4

    3. (16beta)-21-acetyloxy-2'-methylpregnano[17,16-d]oxazol-4-ene-3,20-dione

    2.3 Create Date
    2015-12-11
    3 Chemical and Physical Properties
    Molecular Weight 427.5 g/mol
    Molecular Formula C25H33NO5
    XLogP32.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass427.23587315 g/mol
    Monoisotopic Mass427.23587315 g/mol
    Topological Polar Surface Area82 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity921
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1