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    CAS 915038-26-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 915038-26-5, 5q3ee9pb98, (3alpha,5beta,6alpha)-6-ethyl-3-hydroxy-7-oxocholan-24-oic acid, (4r)-4-[(3r,5s,6r,8s,9s,10s,13r,14s,17r)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid, (3, A,5
    Molecular Formula
    C26H42O4
    Molecular Weight
    418.6  g/mol
    InChI Key
    LHSZAKRHUYJKIU-CNFLPKCYSA-N
    FDA UNII
    5Q3EE9PB98
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
    2.1.2 InChI
    InChI=1S/C26H42O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23,27H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,25-,26-/m1/s1
    2.1.3 InChI Key
    LHSZAKRHUYJKIU-CNFLPKCYSA-N
    2.1.4 Canonical SMILES
    CCC1C2CC(CCC2(C3CCC4(C(C3C1=O)CCC4C(C)CCC(=O)O)C)C)O
    2.1.5 Isomeric SMILES
    CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C1=O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O
    2.2 Other Identifiers
    2.2.1 UNII
    5Q3EE9PB98
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 915038-26-5

    2. 5q3ee9pb98

    3. (3alpha,5beta,6alpha)-6-ethyl-3-hydroxy-7-oxocholan-24-oic Acid

    4. (4r)-4-[(3r,5s,6r,8s,9s,10s,13r,14s,17r)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic Acid

    5. (3

    6. A,5

    7. A,6

    8. A)-6-ethyl-3-hydroxy-7-oxocholan-24-oic Acid

    9. 3alpha-hydroxy-6alpha-ethyl-7-keto-5beta-cholan-24-oic Acid

    10. Unii-5q3ee9pb98

    11. Schembl1634330

    12. Amy4189

    13. Zinc139283596

    14. Ac-29221

    15. 3

    16. A-hydroxy-6

    17. A-ethyl-7-oxo-5

    18. A-cholanoic Acid

    19. A854864

    20. 3a-hydroxy-6-ethyl-7-keto-5ss-cholan-24-oic Acid

    21. 3alpha-hydroxy-6alpha-ethyl-7-keto-5beta-cholanic Acid

    22. 3i+/--hydroxy-6-ethyl-7-keto-5i(2)-cholan-24-oic Acid

    23. 6alpha-ethyl-3alpha-hydroxy-7-keto-5beta-cholan-24-oic Acid

    24. 3.alpha.-hydroxy-6.alpha.-ethyl-7-keto-5.beta.-cholan-24-oic Acid

    25. 3.alpha.-hydroxy-6.alpha.-ethyl-7-keto-5.beta.-cholanic Acid

    26. 6.alpha.-ethyl-3.alpha.-hydroxy-7-keto-5.beta.-cholan-24-oic Acid

    27. Cholan-24-oic Acid, 6-ethyl-3-hydroxy-7-oxo-, (3alpha,5beta,6alpha)-

    28. (3.alpha.,5.beta.,6.alpha.)-6-ethyl-3-hydroxy-7-oxocholan-24-oic Acid

    29. Cholan-24-oic Acid, 6-ethyl-3-hydroxy-7-oxo-, (3.alpha.,5.beta.,6.alpha.)-

    30. (r)-4-((3r,5s,6r,8s,9s,10s,13r,14s,17r)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-hexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoic Acid;(3alpha,5beta,6alpha)-6-ethyl-3-hydroxy-7-oxocholan-24-oic Acid

    2.4 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 418.6 g/mol
    Molecular Formula C26H42O4
    XLogP35.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass418.30830982 g/mol
    Monoisotopic Mass418.30830982 g/mol
    Topological Polar Surface Area74.6 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity689
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1