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    CAS 50588-22-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 50588-22-2, 2a,3a,16a,17a-diepoxy-17b-acetoxy-5a-androstane, [(1s,2s,4r,6s,8s,11r,12s,14r,16r,17s)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate, Schembl3834054, Dtxsid901160278, Amy36882
    Molecular Formula
    C21H30O4
    Molecular Weight
    346.5  g/mol
    InChI Key
    AEFVYXKODUCZPV-YMXFGFFISA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1S,2S,4R,6S,8S,11R,12S,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate
    2.1.2 InChI
    InChI=1S/C21H30O4/c1-11(22)24-21-18(25-21)9-15-13-5-4-12-8-16-17(23-16)10-19(12,2)14(13)6-7-20(15,21)3/h12-18H,4-10H2,1-3H3/t12-,13+,14-,15-,16-,17+,18+,19-,20-,21+/m0/s1
    2.1.3 InChI Key
    AEFVYXKODUCZPV-YMXFGFFISA-N
    2.1.4 Canonical SMILES
    CC(=O)OC12C(O1)CC3C2(CCC4C3CCC5C4(CC6C(C5)O6)C)C
    2.1.5 Isomeric SMILES
    CC(=O)O[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@@H]6[C@H](C5)O6)C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 50588-22-2

    2. 2a,3a,16a,17a-diepoxy-17b-acetoxy-5a-androstane

    3. [(1s,2s,4r,6s,8s,11r,12s,14r,16r,17s)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] Acetate

    4. Schembl3834054

    5. Dtxsid901160278

    6. Amy36882

    7. Zinc4081279

    8. Mfcd09839022

    9. Akos015896210

    10. 2a,3a,16a,17a-diepoxy-17b-acetoxy-5aandrostane

    11. 588d222

    12. (2a,3a,5a,16a,17?)-androstan-17-ol-2,3,16,17-diepoxy Acetate

    13. (2alpha,3alpha,5alpha,16alpha,17beta)-2,3:16,17-diepoxy-androstan-17-ol, Acetate

    14. Androstan-17-ol, 2,3:16,17-diepoxy-, 17-acetate, (2alpha,3alpha,5alpha,16alpha,17beta)-

    2.3 Create Date
    2006-11-09
    3 Chemical and Physical Properties
    Molecular Weight 346.5 g/mol
    Molecular Formula C21H30O4
    XLogP34
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass346.21440943 g/mol
    Monoisotopic Mass346.21440943 g/mol
    Topological Polar Surface Area51.4 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity648
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1