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    Tauroselcholic Acid

    FINISHED DOSAGE FORMULATIONS

    PharmaCompass
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    2D Structure
    Also known as: Sehcat, 75018-71-2, H6630pu5zj, Unii-h6630pu5zj, Tauroselcholic acid [inn:ban], 2-[[2-[(2s)-2-[(3r,5s,7r,8r,9s,10s,12s,13s,14s,17r)-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]propyl]selanylacetyl]amino]ethanesulfonic acid
    Molecular Formula
    C26H45NO7SSe
    Molecular Weight
    594.7  g/mol
    InChI Key
    JCMLWGQJPSGGEI-HZAMXZRMSA-N
    FDA UNII
    H6630PU5ZJ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[[2-[(2S)-2-[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17R)-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]propyl]selanylacetyl]amino]ethanesulfonic acid
    2.1.2 InChI
    InChI=1S/C26H45NO7SSe/c1-15(13-36-14-23(31)27-8-9-35(32,33)34)18-4-5-19-24-20(12-22(30)26(18,19)3)25(2)7-6-17(28)10-16(25)11-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
    2.1.3 InChI Key
    JCMLWGQJPSGGEI-HZAMXZRMSA-N
    2.1.4 Canonical SMILES
    CC(C[Se]CC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
    2.1.5 Isomeric SMILES
    C[C@H](C[Se]CC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
    2.2 Other Identifiers
    2.2.1 UNII
    H6630PU5ZJ
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (75)seleno-homocholic Acid-taurine

    2. 23-seleno-25-homotaurocholic Acid

    3. Se(75)hcat

    4. Se-hcat

    5. Sehcat

    6. Selenium-75 Homocholic Acid Taurine

    7. Tauro-23-selena-25-homotaurocholic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. Sehcat

    2. 75018-71-2

    3. H6630pu5zj

    4. Unii-h6630pu5zj

    5. Tauroselcholic Acid [inn:ban]

    6. 2-[[2-[(2s)-2-[(3r,5s,7r,8r,9s,10s,12s,13s,14s,17r)-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]propyl]selanylacetyl]amino]ethanesulfonic Acid

    7. Schembl2110397

    8. Chembl3707263

    9. Tauroselcholic Acid [inn]

    10. Dtxsid701028204

    11. Tauroselcholic Acid [who-dd]

    12. Q27888350

    13. N-((((20s)-3.alpha.,7.alpha.,12.alpha.-trihydroxy-20-methyl-5.beta.-pregnan-21-yl)selenyl)acetyl)taurine

    14. N-((((20s)-3alpha,7alpha,12alpha-trihydroxy-20-methyl-5beta-pregnan-21-yl)selenyl)acetyl)taurine

    2.4 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 594.7 g/mol
    Molecular Formula C26H45NO7SSe
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count8
    Exact Mass595.20820 g/mol
    Monoisotopic Mass595.20820 g/mol
    Topological Polar Surface Area153 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity913
    Isotope Atom Count0
    Defined Atom Stereocenter Count11
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1