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    Technical details about CAS 183133-94-0, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 183133-94-0

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    PharmaCompass

    Symbiotec: Global API manufacturer, specializing in Cortico-Steroids & Steroid-Hormone APIs.

    Metrochem has been delivering customized volume & quality products to customers across the world, taking utmost care of their needs.

    2D Structure
    1. Also known as: 183133-94-0, (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-9,11-dihydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-7,11-methano-5h-cyclodeca[3,4]benz[1,2-b]oxet-5-one, [(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4-acetyloxy-1,15-dihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate, 7,10-meo-10-dab, Schembl7509209, 7,10-dimethoxy-10-dabiii
    Molecular Formula
    C31H40O10
    Molecular Weight
    572.6  g/mol
    InChI Key
    MGJMLMORVVDLIU-VHLOTGQHSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
    2.1.2 InChI
    InChI=1S/C31H40O10/c1-16-19(33)14-31(36)26(40-27(35)18-11-9-8-10-12-18)24-29(5,25(34)23(38-7)22(16)28(31,3)4)20(37-6)13-21-30(24,15-39-21)41-17(2)32/h8-12,19-21,23-24,26,33,36H,13-15H2,1-7H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
    2.1.3 InChI Key
    MGJMLMORVVDLIU-VHLOTGQHSA-N
    2.1.4 Canonical SMILES
    CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC)C)OC
    2.1.5 Isomeric SMILES
    CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC)C)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 183133-94-0

    2. (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-9,11-dihydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-7,11-methano-5h-cyclodeca[3,4]benz[1,2-b]oxet-5-one

    3. [(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4-acetyloxy-1,15-dihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] Benzoate

    4. 7,10-meo-10-dab

    5. Schembl7509209

    6. 7,10-dimethoxy-10-dabiii

    7. Dtxsid301098192

    8. Bcp06123

    9. Ex-a3599

    10. Mfcd23100710

    11. Akos025401902

    12. Zinc137214757

    13. Ac-27007

    14. Ds-12027

    15. Cs-0022604

    16. F12858

    17. A880845

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 572.6 g/mol
    Molecular Formula C31H40O10
    XLogP31.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count7
    Exact Mass572.26214747 g/mol
    Monoisotopic Mass572.26214747 g/mol
    Topological Polar Surface Area138 Ų
    Heavy Atom Count41
    Formal Charge0
    Complexity1120
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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