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    Larsucosterol

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: Dur-928 sodium, Larsucosterol sodium, Dv-928 sodium, 71a5jopbe8, Larsucosterol sodium [usan], 1174047-40-5
    Molecular Formula
    C27H45NaO5S
    Molecular Weight
    504.7  g/mol
    InChI Key
    OEGAOHNRCSZIRO-KSGNISEOSA-M
    FDA UNII
    71A5JOPBE8
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
    2.1.2 InChI
    InChI=1S/C27H46O5S.Na/c1-18(7-6-14-25(2,3)28)22-10-11-23-21-9-8-19-17-20(32-33(29,30)31)12-15-26(19,4)24(21)13-16-27(22,23)5;/h8,18,20-24,28H,6-7,9-17H2,1-5H3,(H,29,30,31);/q;+1/p-1/t18-,20+,21+,22-,23+,24+,26+,27-;/m1./s1
    2.1.3 InChI Key
    OEGAOHNRCSZIRO-KSGNISEOSA-M
    2.1.4 Canonical SMILES
    CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C)C.[Na+]
    2.1.5 Isomeric SMILES
    C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C.[Na+]
    2.2 Other Identifiers
    2.2.1 UNII
    71A5JOPBE8
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Dur-928 Sodium

    2. Larsucosterol Sodium

    3. Dv-928 Sodium

    4. 71a5jopbe8

    5. Larsucosterol Sodium [usan]

    6. 1174047-40-5

    7. Sodium;[(3s,8s,9s,10r,13r,14s,17r)-17-[(2r)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] Sulfate

    8. Larsucosterol (sodium)

    9. Unii-71a5jopbe8

    10. Chembl4802246

    11. Cs-0254313

    12. 5-cholesten-3beta-25-diol-3-sulfate Sodium Salt

    13. 5-cholesten-3.beta., 25-diol 3-sulfate Sodium

    14. 5-cholesten-3.beta.-25-diol-3-sulfate Sodium Salt

    15. 5-cholesten-3.beta., 25-diol 3-sulfate Sodium Salt

    16. 5-cholesten-3beta, 25-diol 3-sulfate Sodium Salt (25hc3s)

    17. 25-hydroxycholesterol-3-sulfate, 25-hydroxycholesterol-3-sulfate (sodium Salt), Powder

    2.4 Create Date
    2009-04-06
    3 Chemical and Physical Properties
    Molecular Weight 504.7 g/mol
    Molecular Formula C27H45NaO5S
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count7
    Exact Mass504.28853999 g/mol
    Monoisotopic Mass504.28853999 g/mol
    Topological Polar Surface Area95 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity865
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2