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    101692-02-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 101692-02-8, (1r,2r,3as,9as)-1-((s)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1h-cyclopenta[b]naphthalene-2,5-diol, (1r,2r,3as,9as)-2,3,3a,4,9,9a-hexahydro-1-[(3s)-3-hydroxyoctyl]-1h-benz[f]indene-2,5-diol, I3u17tzj64, (1r,2r,3as,9as)-1-[(3s)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1h-cyclopenta[g]naphthalene-2,5-diol, (1r,2r,3as,9as)-1-[(s)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1h-cyclopenta[b]naphthalene-2,5-diol
    Molecular Formula
    C21H32O3
    Molecular Weight
    332.5  g/mol
    InChI Key
    UTGPMEMKMRVGNE-HUTLKBDOSA-N
    FDA UNII
    I3U17TZJ64
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol
    2.1.2 InChI
    InChI=1S/C21H32O3/c1-2-3-4-7-16(22)9-10-17-18-11-14-6-5-8-20(23)19(14)12-15(18)13-21(17)24/h5-6,8,15-18,21-24H,2-4,7,9-13H2,1H3/t15-,16-,17+,18-,21+/m0/s1
    2.1.3 InChI Key
    UTGPMEMKMRVGNE-HUTLKBDOSA-N
    2.1.4 Canonical SMILES
    CCCCCC(CCC1C(CC2C1CC3=C(C2)C(=CC=C3)O)O)O
    2.1.5 Isomeric SMILES
    CCCCC[C@@H](CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC3=C(C2)C(=CC=C3)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    I3U17TZJ64
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 101692-02-8

    2. (1r,2r,3as,9as)-1-((s)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1h-cyclopenta[b]naphthalene-2,5-diol

    3. (1r,2r,3as,9as)-2,3,3a,4,9,9a-hexahydro-1-[(3s)-3-hydroxyoctyl]-1h-benz[f]indene-2,5-diol

    4. I3u17tzj64

    5. (1r,2r,3as,9as)-1-[(3s)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1h-cyclopenta[g]naphthalene-2,5-diol

    6. (1r,2r,3as,9as)-1-[(s)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1h-cyclopenta[b]naphthalene-2,5-diol

    7. (1r,2r,3as,9as)-2,3,3a,4,9,9a-hexahydro-l-((3s)-3-hydroxyoctyl)-1h-benz(f)inden-2,5-diol

    8. 1h-benz(f)indene-2,5-diol, 2,3,3a,4,9,9a-hexahydro-1-((3s)-3-hydroxyoctyl)-, (1r,2r,3as,9as)-

    9. (1r,2r,3as,9as)-2,3,3a,4,9,9a-hexahydro-1-((3s)-3-hydroxyoctyl)-1h-benz[f]indene-2,5-diol

    10. Unii-i3u17tzj64

    11. Schembl433054

    12. Utgpmemkmrvgne-hutlkbdosa-n

    13. Amy21976

    14. Akos030524395

    15. F52929

    16. A908155

    17. (1r,2r,3as,9as)-1-[(3s)-3-hydroxyoctyl]-1h,2h,3h,3ah,4h,9h,9ah-cyclopenta[b]naphthalene-2,5-diol

    18. (1r,2r,3as,9as)-2,3,3a,4,9,9a-hexahydro-1-((s)-3-hydroxyoctyl)-1h-cyclopenta[b]naphthalene-2,5-diol

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 332.5 g/mol
    Molecular Formula C21H32O3
    XLogP34.6
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count7
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area60.7
    Heavy Atom Count24
    Formal Charge0
    Complexity385
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1