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    Estratetraenol

    PharmaCompass
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    2D Structure
    Also known as: Estratetraenol, 1150-90-9, 16-estratetraen-3-ol, 4qd0ftg3vt, 1,3,5(10),16-estratetraen-3-ol, Chebi:62849
    Molecular Formula
    C18H22O
    Molecular Weight
    254.4  g/mol
    InChI Key
    CRMOMCHYBNOFIV-BDXSIMOUSA-N
    FDA UNII
    4QD0FTG3VT
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
    2.1.2 InChI
    InChI=1S/C18H22O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h2,5,7,9,11,15-17,19H,3-4,6,8,10H2,1H3/t15-,16-,17+,18+/m1/s1
    2.1.3 InChI Key
    CRMOMCHYBNOFIV-BDXSIMOUSA-N
    2.1.4 Canonical SMILES
    CC12CCC3C(C1CC=C2)CCC4=C3C=CC(=C4)O
    2.1.5 Isomeric SMILES
    C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CCC4=C3C=CC(=C4)O
    2.2 Other Identifiers
    2.2.1 UNII
    4QD0FTG3VT
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1,3,5,(10),16-estratetraen-3-ol

    2.3.2 Depositor-Supplied Synonyms

    1. Estratetraenol

    2. 1150-90-9

    3. 16-estratetraen-3-ol

    4. 4qd0ftg3vt

    5. 1,3,5(10),16-estratetraen-3-ol

    6. Chebi:62849

    7. (8s,9s,13r,14s)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol

    8. Oestra-1,3,5(10),16-tetraen-3-ol

    9. Unii-4qd0ftg3vt

    10. 1,3,5,(10),16-estratetraen-3-ol

    11. Compound-742

    12. Estratetraenol [inci]

    13. Schembl1249500

    14. Chembl1080216

    15. Dtxsid80921587

    16. Zinc6067718

    17. Akos028108906

    18. 1,3,5(10)-16-estratetraen-3-ol

    19. Estra-1(10),2,4,16-tetraen-3-ol

    20. F20839

    21. 150e909

    22. Q5401785

    23. (3as,3bs,9bs,11ar)-11a-methyl-3h,3ah,3bh,4h,5h,9bh,10h,11h,11ah-cyclopenta[a]phenanthren-7-ol

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 254.4 g/mol
    Molecular Formula C18H22O
    XLogP35.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count0
    Exact Mass254.167065321 g/mol
    Monoisotopic Mass254.167065321 g/mol
    Topological Polar Surface Area20.2 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity387
    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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