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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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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

Tocoretinate

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 Formula	C₄₉H₇₆O₃
Molecular Weight	713.1 g/mol
XLogP3	16.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	19
Exact Mass	712.57944628 g/mol
Monoisotopic Mass	712.57944628 g/mol
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1280
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1