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    Vatiquinone

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: 1213269-98-7, Epi-743, Alpha-tocotrienol quinone, Epi 743, Alpha tocotrienol quinone, .alpha.-tocotrienol quinone
    Molecular Formula
    C29H44O3
    Molecular Weight
    440.7  g/mol
    InChI Key
    LNOVHERIIMJMDG-XZXLULOTSA-N
    FDA UNII
    6O85FK9I0X
    Vatiquinone has been investigated for the treatment and prevention of Retinopathy, Rett Syndrome, Genetic Disease, Noise-induced Hearing Loss, and Methylmalonic Aciduria and Homocystinuria,Cblc Type.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
    2.1.2 InChI
    InChI=1S/C29H44O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h12,14,16,32H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1
    2.1.3 InChI Key
    LNOVHERIIMJMDG-XZXLULOTSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C
    2.1.5 Isomeric SMILES
    CC1=C(C(=O)C(=C(C1=O)C)CC[C@@](C)(CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C
    2.2 Other Identifiers
    2.2.1 UNII
    6O85FK9I0X
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Alpha-tocotrienol Quinone

    2. Epi-743

    2.3.2 Depositor-Supplied Synonyms

    1. 1213269-98-7

    2. Epi-743

    3. Alpha-tocotrienol Quinone

    4. Epi 743

    5. Alpha Tocotrienol Quinone

    6. .alpha.-tocotrienol Quinone

    7. 6o85fk9i0x

    8. 2,5-cyclohexadiene-1,4-dione, 2-((3r,6e,10e)-3-hydroxy-3,7,11,15-tetramethyl-6,10,14-hexadecatrien-1-yl)-3,5,6-trimethyl-

    9. 2-((r,6e,10e)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

    10. Vatiquinone [usan]

    11. Vatiquinone [usan:inn]

    12. Unii-6o85fk9i0x

    13. Vatiquinone [inn]

    14. Vatiquinone [jan]

    15. Vatiquinone (jan/usan)

    16. Schembl503125

    17. (r)-alpha-tocotrienol Quinone

    18. Chembl1812161

    19. Schembl14639355

    20. Dtxsid90153231

    21. Bcp21072

    22. Ex-a5566

    23. Db11917

    24. 2-[(3r,6e,10e)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

    25. Hy-16772

    26. Cs-0012384

    27. D10407

    28. A937320

    29. Q27265220

    30. Epi 743;epi743; Vatiquinone; Alpha-tocotrienol Quinone

    31. 2-((3r,6e,10e)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

    32. 2-[(3r,6e,10e)-3-hydroxy-3,7,11,15-tetramethyl-6,10,14-hexadecatrien-1-yl]-3,5,6-trimethyl-2,5-cyclohexadiene-1,4-dion

    2.4 Create Date
    2010-07-06
    3 Chemical and Physical Properties
    Molecular Weight 440.7 g/mol
    Molecular Formula C29H44O3
    XLogP37.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count12
    Exact Mass440.32904526 g/mol
    Monoisotopic Mass440.32904526 g/mol
    Topological Polar Surface Area54.4 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity857
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Treatment of Leigh syndrome

    Treatment of mitochondrial disease