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    INT 777

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1199796-29-6, S-emca, Utd8bcw6b8, Chembl567640, (2s,4r)-4-[(3r,5s,6r,7r,8r,9s,10s,12s,13r,14s,17r)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid, 6alpha-ethyl-23(s)-methyl-cholic acid
    Molecular Formula
    C27H46O5
    Molecular Weight
    450.7  g/mol
    InChI Key
    NPBCMXATLRCCLF-IRRLEISYSA-N
    FDA UNII
    UTD8BCW6B8
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
    2.1.2 InChI
    InChI=1S/C27H46O5/c1-6-17-20-12-16(28)9-10-26(20,4)21-13-22(29)27(5)18(14(2)11-15(3)25(31)32)7-8-19(27)23(21)24(17)30/h14-24,28-30H,6-13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1
    2.1.3 InChI Key
    NPBCMXATLRCCLF-IRRLEISYSA-N
    2.1.4 Canonical SMILES
    CCC1C2CC(CCC2(C3CC(C4(C(C3C1O)CCC4C(C)CC(C)C(=O)O)C)O)C)O
    2.1.5 Isomeric SMILES
    CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)C[C@H](C)C(=O)O)C)O)C)O
    2.2 Other Identifiers
    2.2.1 UNII
    UTD8BCW6B8
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 6alpha-ethyl-23(s)-methylcholic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 1199796-29-6

    2. S-emca

    3. Utd8bcw6b8

    4. Chembl567640

    5. (2s,4r)-4-[(3r,5s,6r,7r,8r,9s,10s,12s,13r,14s,17r)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic Acid

    6. 6alpha-ethyl-23(s)-methyl-cholic Acid

    7. Unii-utd8bcw6b8

    8. (2s,4r)-4-[(3r,5s,6r,7r,8r,9s,10s,12s,13r,14s,17r)-6-ethyl-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-methyl-pentanoic Acid

    9. 6alpha-ethyl-23(s)-methylcholic Acid

    10. Int 777

    11. 6a-ethyl-23(s)-methylcholic Acid

    12. Schembl593390

    13. Gtpl7048

    14. Int777

    15. Zxb79629

    16. Bdbm50300199

    17. Zinc43207363

    18. Cs-3199

    19. Ac-31549

    20. Hy-15677

    21. 6.alpha.-ethyl-23(s)-methylcholic Acid

    22. Q27088779

    23. 6alpha-ethyl-23(s)-methyl-3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic Acid

    24. Cholane-23-carboxylic Acid, 6-ethyl-3,7,12-trihydroxy-, (3alpha,5beta,6alpha,7alpha,12alpha,23s)-

    25. Fx0

    2.4 Create Date
    2010-06-03
    3 Chemical and Physical Properties
    Molecular Weight 450.7 g/mol
    Molecular Formula C27H46O5
    XLogP34.9
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass450.33452456 g/mol
    Monoisotopic Mass450.33452456 g/mol
    Topological Polar Surface Area98 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity710
    Isotope Atom Count0
    Defined Atom Stereocenter Count13
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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