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    Technical details about CAS 54201-84-2, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 54201-84-2

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    2D Structure
    1. Also known as: 54201-84-2, 3,20-bis(ethylenedioxy)-19-norpregna-5(10),9(11)-dien-17-ol, Schembl544778, Zinc34463497, Akos025401802, Ac-25767
    Molecular Formula
    C24H34O5
    Molecular Weight
    402.5  g/mol
    InChI Key
    VTRLTZGPHRKHDY-MDAIXWLXSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (8S,13S,14S,17R)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
    2.1.2 InChI
    InChI=1S/C24H34O5/c1-21-8-5-18-17-6-9-23(28-13-14-29-23)15-16(17)3-4-19(18)20(21)7-10-24(21,25)22(2)26-11-12-27-22/h5,19-20,25H,3-4,6-15H2,1-2H3/t19-,20+,21+,24-/m1/s1
    2.1.3 InChI Key
    VTRLTZGPHRKHDY-MDAIXWLXSA-N
    2.1.4 Canonical SMILES
    CC12CC=C3C(C1CCC2(C4(OCCO4)C)O)CCC5=C3CCC6(C5)OCCO6
    2.1.5 Isomeric SMILES
    C[C@]12CC=C3[C@H]([C@@H]1CC[C@@]2(C4(OCCO4)C)O)CCC5=C3CCC6(C5)OCCO6
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 54201-84-2

    2. 3,20-bis(ethylenedioxy)-19-norpregna-5(10),9(11)-dien-17-ol

    3. Schembl544778

    4. Zinc34463497

    5. Akos025401802

    6. Ac-25767

    7. A902132

    8. 17-hydroxy-19-norpregna-5(10),9(11)-diene-3,20-dione 3,20-bis(ethylene Acetal)

    9. (8s,13s,14s,17r)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol

    2.3 Create Date
    2007-02-09
    3 Chemical and Physical Properties
    Molecular Weight 402.5 g/mol
    Molecular Formula C24H34O5
    XLogP31.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count1
    Exact Mass402.24062418 g/mol
    Monoisotopic Mass402.24062418 g/mol
    Topological Polar Surface Area57.2 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity772
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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