1,2,3-tridocosanoyl-glycerol

Synopsis, Chemistry

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Also known as: 18641-57-1, Tridocosanoin, Glyceryl tribehenate, Docosanoin, tri-, Compritol 888, Tribehenoyl glycerol

Molecular Formula

C₆₉H₁₃₄O₆

Molecular Weight

1059.8 g/mol

InChI Key

DMBUODUULYCPAK-UHFFFAOYSA-N

FDA UNII

8OC9U7TQZ0

1 2D Structure

1,2,3-Tridocosanoyl Glycerol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3-di(docosanoyloxy)propyl docosanoate

2.1.2 InChI

InChI=1S/C69H134O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h66H,4-65H2,1-3H3

2.1.3 InChI Key

DMBUODUULYCPAK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

2.2 Other Identifiers

2.2.1 UNII

8OC9U7TQZ0

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ato 888

2. Compritol 888

3. Compritol Ato 888

4. Glyceryl Behenate

2.3.2 Depositor-Supplied Synonyms

1. 18641-57-1

2. Tridocosanoin

3. Glyceryl Tribehenate

4. Docosanoin, Tri-

5. Compritol 888

6. Tribehenoyl Glycerol

7. 1,2,3-tridocosanoyl Glycerol

8. Propane-1,2,3-triyl Tridocosanoate

9. 2,3-di(docosanoyloxy)propyl Docosanoate

10. Docosanoic Acid, 1,2,3-propanetriyl Ester

11. Glycerol Tridocosanoate

12. Behenic Acid, 1,2,3-propanetriol Ester

13. 1,2,3-propenetriol Tridocosanoate

14. 8oc9u7tqz0

15. 1,2,3-tridocosanoyl-glycerol

16. 1,2,3-tridocosanoyl-sn-glycerol

17. Tg(22:0/22:0/22:0)

18. Glycerol Tribehenate

19. Einecs 242-471-7

20. Unii-8oc9u7tqz0

21. Brn 1811476

22. Dub Bg

23. Syncrowax Hr-c

24. Compritol 888 Cg

25. Compritol 888 Ato

26. Compritol 888 Cg Ato

27. Tribehenin (c22:0)

28. Tribehenin [ii]

29. Tribehenin [inci]

30. 1,2,3-tridocosanoylglycerol

31. 2-02-00-00374 (beilstein Handbook Reference)

32. Schembl2121937

33. Chembl2104418

34. Dtxsid40171900

35. Glycerol Tridocosanoate, Aldrichcpr

36. Tag 66:0

37. Lmgl03012338

38. Mfcd00056274

39. Tracylglycerol(22:0/22:0/22:0)

40. 1,2,3-propanetriyl Tridocosanoate, 9ci

41. Bs-23874

42. 1-behenoyl-2-behenoyl-3-behenoyl-glycerol

43. 2,3-bis(docosanoyloxy)propyl Docosanoate #

44. T1391

45. D04350

46. Docosanoic Acid, Triester With Glycerin

47. 1-docosanoyl-2-docosanoyl-3-docosanoyl-glycerol

48. Tag(22:0/22:0/22:0)

49. W-110483

50. Q27270813

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₆₉H₁₃₄O₆
Molecular Weight	1059.8 g/mol
XLogP3	31.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	68
Exact Mass	1059.01804199 g/mol
Monoisotopic Mass	1059.01804199 g/mol
Topological Polar Surface Area	78.9 Å²
Heavy Atom Count	75
Formal Charge	0
Complexity	1070
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1