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    CAS 461432-25-7

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
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    2D Structure
    Also known as: 461432-25-7, Dapagliflozin tetraacetate, [(2r,3r,4r,5s,6s)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate, (1s)-1,5-anhydro-1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-d-glucitol tetraacetate, (1s)-2,3,4,6-tetra-o-acetyl-1,5-anhydro-1-[4-chloro-3-(4-ethoxybenzyl)phenyl]-d-glucitol, (1s)-2,3,4,6-tetra-o-acetyl-1,5-anhydro-1-(4-chloro-3-(4-ethoxybenzyl)phenyl)-d-glucitol
    Molecular Formula
    C29H33ClO10
    Molecular Weight
    577.0  g/mol
    InChI Key
    DKOQYKRDCDCNOR-ZCCUTQAASA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
    2.1.2 InChI
    InChI=1S/C29H33ClO10/c1-6-35-23-10-7-20(8-11-23)13-22-14-21(9-12-24(22)30)26-28(38-18(4)33)29(39-19(5)34)27(37-17(3)32)25(40-26)15-36-16(2)31/h7-12,14,25-29H,6,13,15H2,1-5H3/t25-,26+,27-,28+,29+/m1/s1
    2.1.3 InChI Key
    DKOQYKRDCDCNOR-ZCCUTQAASA-N
    2.1.4 Canonical SMILES
    CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)Cl
    2.1.5 Isomeric SMILES
    CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 461432-25-7

    2. Dapagliflozin Tetraacetate

    3. [(2r,3r,4r,5s,6s)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl Acetate

    4. (1s)-1,5-anhydro-1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-d-glucitol Tetraacetate

    5. (1s)-2,3,4,6-tetra-o-acetyl-1,5-anhydro-1-[4-chloro-3-(4-ethoxybenzyl)phenyl]-d-glucitol

    6. (1s)-2,3,4,6-tetra-o-acetyl-1,5-anhydro-1-(4-chloro-3-(4-ethoxybenzyl)phenyl)-d-glucitol

    7. (2r,3r,4r,5s,6s)-2-(acetoxymethyl)-6-(4-chloro-3-(4-ethoxybenzyl)-phenyl)tetrahydro-2h-pyran-3,4,5-triyl Triacetate

    8. Dapagliflozin Tetraacetate ([(2r,3r,4r,5s,6s)-3,4,5-triacetoxy-6-[4-chloro-3-(4-ethoxybenzyl)phenyl]tetrahydropyran-2-yl]methyl Acetate)

    9. Mfcd22494949

    10. Cid 10415783

    11. Ec 930-010-9

    12. Schembl208112

    13. Dtxsid50439487

    14. Amy16480

    15. Akos015999910

    16. Zinc100022448

    17. Ac-30644

    18. Ds-17942

    19. Cs-0009472

    20. F11505

    21. A897845

    22. (1s)-1,5-anhydro-1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-d-glucitol Tetraacetate;(2r,3r,4r,5s,6s)-2-(acetoxymethyl)-6-[4-chloro-3-(4-ethoxybenzyl)phenyl]tetrahydropyran-3,4,5-triyl Triacetate

    23. (2r,3r,4r,5s,6s)-2-(acetoxymethyl)-6-(4-chloro-3-(4-ethoxybenzyl)phenyl)tetrahydro-2h-pyran-3,4,5-triyltriacetate

    24. Acetic Acid (2r,3r,4r,5s,6s)-3,4,5-triacetoxy-6-[4-chloro-3-(4-ethoxy-benzyl)-phenyl]-tetrahydro-pyran-2-ylmethyl Ester

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 577.0 g/mol
    Molecular Formula C29H33ClO10
    XLogP34.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count14
    Exact Mass576.1762249 g/mol
    Monoisotopic Mass576.1762249 g/mol
    Topological Polar Surface Area124 Ų
    Heavy Atom Count40
    Formal Charge0
    Complexity873
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1