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    Technical details about Promestrienum, learn more about the structure, uses, toxicity, action, side effects and more

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    Promestrienum

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    2D Structure
    Also known as: Dsstox_cid_31519, Dsstox_rid_97404, Dsstox_gsid_57730, Schembl518228, Chembl3184850, Dtxsid2057730
    Molecular Formula
    C22H32O2
    Molecular Weight
    328.5  g/mol
    InChI Key
    IUWKNLFTJBHTSD-QIKJAYGVSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (8R,9S,13S,14S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
    2.1.2 InChI
    InChI=1S/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3/t18-,19-,20+,21?,22+/m1/s1
    2.1.3 InChI Key
    IUWKNLFTJBHTSD-QIKJAYGVSA-N
    2.1.4 Canonical SMILES
    CCCOC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4OC)C
    2.1.5 Isomeric SMILES
    CCCOC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4OC)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Dsstox_cid_31519

    2. Dsstox_rid_97404

    3. Dsstox_gsid_57730

    4. Schembl518228

    5. Chembl3184850

    6. Dtxsid2057730

    7. Tox21_113830

    8. Akos026750139

    9. Ncgc00253710-01

    10. Cas-39219-28-8

    11. A824465

    12. Q7249713

    13. 17(b)-17-methoxy-3-propoxy-estra-1,3,5(10)-triene

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 328.5 g/mol
    Molecular Formula C22H32O2
    XLogP34.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count4
    Exact Mass328.240230259 g/mol
    Monoisotopic Mass328.240230259 g/mol
    Topological Polar Surface Area18.5 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity436
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1