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    PharmaCompass

    Chemistry

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    Also known as: Dtxsid20930496, Mfcd00872019, Schembl13026137, N-a-fmoc-l-2,3-diaminopropionicacid, Akos015901714, Sy057544
    Molecular Formula
    C21H28O6
    Molecular Weight
    376.4  g/mol
    InChI Key
    SEKYBDYVXDAYPY-UHFFFAOYSA-N
    SEKYBDYVXDAYPY-UHFFFAOYSA-N
    1 2D Structure

    SEKYBDYVXDAYPY-UHFFFAOYSA-N

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
    2.1.2 InChI
    InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3
    2.1.3 InChI Key
    SEKYBDYVXDAYPY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC12CC(C3C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC34C)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Dtxsid20930496

    2. Mfcd00872019

    3. Schembl13026137

    4. N-a-fmoc-l-2,3-diaminopropionicacid

    5. Akos015901714

    6. Sy057544

    7. Ft-0675066

    8. Budesonide Impurity A (16-alpha-hydroxy-prednisolone)

    9. 11 Beta ,16 Alpha ,17 Alpha ,21-tetrahydroxypregna-1,4-diene-3,20-dione

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 376.4 g/mol
    Molecular Formula C21H28O6
    XLogP31.2
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count2
    Exact Mass376.18858861 g/mol
    Monoisotopic Mass376.18858861 g/mol
    Topological Polar Surface Area115 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity756
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count8
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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