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    4-Nitroestrone 3-Methyl Ether

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 14846-62-9, Chembl43326, G484l3u0o2, Nsc321803, Nsc-321803, Estra-1,3,5(10)-trien-17-one, 3-methoxy-4-nitro-
    Molecular Formula
    C19H23NO4
    Molecular Weight
    329.4  g/mol
    InChI Key
    QDFCXLJPTBSDPF-BFDPJXHCSA-N
    FDA UNII
    G484L3U0O2
    4-Nitroestrone 3-Methyl Ether is a synthetic derivative of estradiol. 4-nitroestrone 3-methyl ether inhibits estrogen sulfotransferase (EST), a progesterone-induced secretory endometrial enzyme which affects estrogen receptor levels. This agent has been shown to be an effective growth inhibitor of some chemically induced animal mammary tumors. (NCI04)
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (8R,9S,13S,14S)-3-methoxy-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
    2.1.2 InChI
    InChI=1S/C19H23NO4/c1-19-10-9-12-11-5-7-16(24-2)18(20(22)23)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1
    2.1.3 InChI Key
    QDFCXLJPTBSDPF-BFDPJXHCSA-N
    2.1.4 Canonical SMILES
    CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4[N+](=O)[O-])OC
    2.1.5 Isomeric SMILES
    C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4[N+](=O)[O-])OC
    2.2 Other Identifiers
    2.2.1 UNII
    G484L3U0O2
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 14846-62-9

    2. Chembl43326

    3. G484l3u0o2

    4. Nsc321803

    5. Nsc-321803

    6. Estra-1,3,5(10)-trien-17-one, 3-methoxy-4-nitro-

    7. 3-methoxy-4-nitro-estra-1,3,5(10)-trien-17-one

    8. Nsc 321803

    9. (8r,9s,13s,14s)-3-methoxy-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-one

    10. Unii-g484l3u0o2

    11. Schembl9362693

    12. Dtxsid90163991

    13. Zinc3780812

    14. Bdbm50028411

    15. Nci-321803

    16. Nci60_002792

    17. 3-methoxy-4-nitro-1,3,5(10)-estratrien-17-one

    18. Estra-1,5[10]-trien-17-one, 3-methoxy-4-nitro-

    19. Q27896339

    20. 3-methoxy-13-methyl-4-nitro-6,7,8,9,11,12,13,14,15,16-decahydro-cyclopenta[a]phenanthren-17-one

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 329.4 g/mol
    Molecular Formula C19H23NO4
    XLogP33.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass329.16270821 g/mol
    Monoisotopic Mass329.16270821 g/mol
    Topological Polar Surface Area72.1 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity544
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1