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    Prednisolone Sodium Metasulfobenzoate

    ACTIVE PHARMA INGREDIENTS

    FINISHED DOSAGE FORMULATIONS

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    ANALYTICAL

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    2D Structure
    Also known as: Solupred, Sr3yx73fw2, 3694-41-5, 39175-74-1, Predocol, Prednisolone sulfobenzoate
    Molecular Formula
    C28H32O9S
    Molecular Weight
    544.6  g/mol
    InChI Key
    WVKSUFYQOHQCMM-YGZHYJPASA-N
    FDA UNII
    SR3YX73FW2
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzenesulfonic acid
    2.1.2 InChI
    InChI=1S/C28H32O9S/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36)/t20-,21-,22-,24+,26-,27-,28-/m0/s1
    2.1.3 InChI Key
    WVKSUFYQOHQCMM-YGZHYJPASA-N
    2.1.4 Canonical SMILES
    CC12CC(C3C(C1CCC2(C(=O)COC(=O)C4=CC(=CC=C4)S(=O)(=O)O)O)CCC5=CC(=O)C=CC35C)O
    2.1.5 Isomeric SMILES
    C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)C4=CC(=CC=C4)S(=O)(=O)O)O)CCC5=CC(=O)C=C[C@]35C)O
    2.2 Other Identifiers
    2.2.1 UNII
    SR3YX73FW2
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Prednisolone 21-3-sulfobenzoate

    2. Prednisolone 21-m-sulfobenzoate

    3. Prednisolone Methylsulfobenzoate

    4. Prednisolone Sodium Metasulphobenzoate

    2.3.2 Depositor-Supplied Synonyms

    1. Solupred

    2. Sr3yx73fw2

    3. 3694-41-5

    4. 39175-74-1

    5. Predocol

    6. Prednisolone Sulfobenzoate

    7. Prednisolone 21-m-sulfobenzoate

    8. Prednisolone 21-3-sulfobenzoate

    9. Unii-sr3yx73fw2

    10. Chembl2111103

    11. Dtxsid20190432

    12. Chebi:135823

    13. 3-[2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzenesulfonic Acid

    14. Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-, Mono(3-sulfobenzoate), (11beta)-

    15. Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-((3-sulfobenzoyl)oxy)-, (11beta)-

    16. 3-((2-((8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3h-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy)carbonyl)benzenesulfonic Acid

    17. Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-((3-sulfobenzoyl)oxy)-, (11.beta.)-

    2.4 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 544.6 g/mol
    Molecular Formula C28H32O9S
    XLogP32.8
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count6
    Exact Mass544.17670377 g/mol
    Monoisotopic Mass544.17670377 g/mol
    Topological Polar Surface Area164 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity1200
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1