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    Technical details about Tocoretinate, learn more about the structure, uses, toxicity, action, side effects and more

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    Tocoretinate

    APIs // Active Pharmaceutical Ingredients

    PharmaCompass

    Farmhispania Group, a leading European CDMO in HPAPI Technologies & High Potency Fermentation.

    One Pharma aims to be one of the leading generic companies in Europe.

    2D Structure
    1. Also known as: Tretinoin tocoferil, 40516-48-1, Tocopheryl retinoate, Tretinoin tocoferil [inn], 40516-49-2, Tretinoin tocoferil (jan)
    Molecular Formula
    C49H76O3
    Molecular Weight
    713.1  g/mol
    InChI Key
    RIQIJXOWVAHQES-UNAKLNRMSA-N
    FDA UNII
    CTD060B1SS
    Tretinoin Tocoferil is an alpha-tocopherol ester of all trans-retinoic acid (ATRA or tretinoin), with skin healing, differentiation inducing and anti-leukemia activities. By stimulating the formation of tissue granulation and wound healing, tretinoin tocoferil promotes the healing of skin ulcers. In addition, this agent induces the granulocytic differentiation of human leukemia cells and inhibits cellular proliferation. Tretinoin tocoferil does not induce teratogenesis and is less toxic than ATRA.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
    2.1.2 InChI
    InChI=1S/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38-33+/t35-,36-,49-/m1/s1
    2.1.3 InChI Key
    RIQIJXOWVAHQES-UNAKLNRMSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)OC2=C(C3=C(C(=C2C)C)OC(CC3)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C
    2.1.5 Isomeric SMILES
    CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OC2=C(C3=C(C(=C2C)C)O[C@](CC3)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)/C)/C
    2.2 Other Identifiers
    2.2.1 UNII
    CTD060B1SS
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2h-1-benzopyran-6-yl-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoate

    2. 9-cis-tretinoin Tocoferil

    3. Tretinoin Tocoferil

    2.3.2 Depositor-Supplied Synonyms

    1. Tretinoin Tocoferil

    2. 40516-48-1

    3. Tocopheryl Retinoate

    4. Tretinoin Tocoferil [inn]

    5. 40516-49-2

    6. Tretinoin Tocoferil (jan)

    7. Dl-alpha-tocopherylretinoate

    8. D-alpha-tocopheryl Retinoate

    9. 0wn694nbmm

    10. Ctd060b1ss

    11. Ncgc00181354-01

    12. Dl-alpha-tocopheryl Retinoate

    13. [(2r)-2,5,7,8-tetramethyl-2-[(4r,8r)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (2e,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

    14. Chebi:32240

    15. L300

    16. Olcenon

    17. Tretinoin Tocoferil [jan]

    18. Toco-retinoate

    19. Ac1nqzmb

    20. Alpha-tocopheryl Retinoate

    21. Unii-0wn694nbmm

    22. Unii-ctd060b1ss

    23. Tocorretinate

    24. L-300

    25. N-021

    26. Tocoretinate [mi]

    27. Tocoretinate [jan]

    28. Dsstox_cid_26923

    29. Dsstox_rid_82019

    30. Dsstox_gsid_46923

    31. Schembl668391

    32. Chembl262520

    33. Dtxsid6046923

    34. Tocopheryl Retinoate [inci]

    35. Zinc3929609

    36. .alpha.-tocopheryl Retinoate

    37. Tox21_112812

    38. Ac-790

    39. Tretinoin Tocoferil [who-dd]

    40. Akos015961939

    41. D-.alpha.-tocopherol Retinoate

    42. D-.alpha.-tocopheryl Retinoate

    43. [(2r)-2,5,7,8-tetramethyl-2-[(4r,8r)-4,8,12-trimethyltridecyl]chroman-6-yl] (2e,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

    44. N021

    45. Cas-40516-48-1

    46. D01516

    47. 516t481

    48. Retinoic Acid .alpha.-tocopheryl Ester [mi]

    49. Q27114835

    50. (+-)-(2r*)-2,5,7,8-tetramethyl-2-((4r*,8r*)-4,8,12-trimethyltridecyl)-6-chromanyl Retinoate

    51. (+/-)-(2r*)-2,5,7,8-tetramethyl-2-((4r*,8r*)-4,8,12-trimethyltridecyl)-6-chromanyl Retinoate

    52. (2e,4e,6e,8e)-((r)-2,5,7,8-tetramethyl-2-((4r,8r)-4,8,12-trimethyltridecyl)chroman-6-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenoate

    53. (2r)-2,5,7,8-tetramethyl-2-[(4r,8r)-4,8,12-trimethyltridecyl]-3,4-dihydro-2h-1-benzopyran-6-ol Retinoate

    54. Retinoic Acid, (2r)-3,4-dihydro-2,5,7,8-tetramethyl-2-((4r,8r)-4,8,12-trimethyltridecyl)-2h-1-benzopyran-6-yl Ester

    55. Retinoic Acid, (2r)-3,4-dihydro-2,5,7,8-tetramethyl-2-((4r,8r)-4,8,12-trimethyltridecyl)-2h-1-benzopyran-6-yl Ester, (+/-)-

    56. Retinoic Acid, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2h-1-benzopyran-6-yl Ester, (2r*(4r*,8r*))-(+/-)-

    57. Retinoic Acid, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2h-1-benzopyran-6-yl Ester, (2r-(2r*(4r*,8r*)))-

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 713.1 g/mol
    Molecular Formula C49H76O3
    XLogP316.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count19
    Exact Mass712.57944628 g/mol
    Monoisotopic Mass712.57944628 g/mol
    Topological Polar Surface Area35.5 Ų
    Heavy Atom Count52
    Formal Charge0
    Complexity1280
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count4
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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