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    Arbitol E

    INTERMEDIATES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Hydroabietyl alcohol, Dihydroabietyl alcohol, Abietyl alcohol, dihydro-, 26266-77-3, 6770b58n0v, Dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenemethanol
    Molecular Formula
    C20H34O
    Molecular Weight
    290.5  g/mol
    InChI Key
    FLMIYUXOBAUKJM-IUHBKHCYSA-N
    FDA UNII
    6770B58N0V
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methanol
    2.1.2 InChI
    InChI=1S/C20H34O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,14-15,17-18,21H,5-11,13H2,1-4H3/t15?,17-,18-,19-,20+/m0/s1
    2.1.3 InChI Key
    FLMIYUXOBAUKJM-IUHBKHCYSA-N
    2.1.4 Canonical SMILES
    CC(C)C1CCC2C(=C1)CCC3C2(CCCC3(C)CO)C
    2.1.5 Isomeric SMILES
    CC(C)C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C
    2.2 Other Identifiers
    2.2.1 UNII
    6770B58N0V
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Abitol

    2. Dihydroabietyl Alcohol

    2.3.2 Depositor-Supplied Synonyms

    1. Hydroabietyl Alcohol

    2. Dihydroabietyl Alcohol

    3. Abietyl Alcohol, Dihydro-

    4. 26266-77-3

    5. 6770b58n0v

    6. Dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenemethanol

    7. 1-phenanthrenemethanol, Dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-

    8. [(1r,4ar,4bs,10ar)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methanol

    9. 1-phenanthrenemethanol, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1r,4ar,4bs,10ar)-

    10. 1-phenanthrenemethanol,dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-

    11. Unii-6770b58n0v

    12. Einecs 247-574-0

    13. Dtxsid6051936

    14. Hydroabietyl Alcohol [inci]

    15. Q27264084

    16. (1r-(1alpha,4abeta,4balpha,10aalpha))-dodecahydro-7-isopropyl-1,4a-dimethylphenanthren-1-methanol

    17. [(1r,4ar,4bs,10ar)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-1-yl]methanol

    2.4 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 290.5 g/mol
    Molecular Formula C20H34O
    XLogP35.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count2
    Exact Mass290.260965704 g/mol
    Monoisotopic Mass290.260965704 g/mol
    Topological Polar Surface Area20.2 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity424
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1