Also known as: 27959-26-8, Cholexamin, Cholexamine, Nicomolol, K 31 (pharmaceutical), K 31

Molecular Formula

C₃₄H₃₂N₄O₉

Molecular Weight

640.6 g/mol

InChI Key

VRAHPESAMYMDQI-UHFFFAOYSA-N

FDA UNII

215U8X2R44

Nicomol is a niacin derivative with antilipidemic activity.

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-hydroxy-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate

2.1.2 InChI

InChI=1S/C34H32N4O9/c39-28(24-6-1-12-35-16-24)44-20-33(21-45-29(40)25-7-2-13-36-17-25)10-5-11-34(32(33)43,22-46-30(41)26-8-3-14-37-18-26)23-47-31(42)27-9-4-15-38-19-27/h1-4,6-9,12-19,32,43H,5,10-11,20-23H2

2.1.3 InChI Key

VRAHPESAMYMDQI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC(C(C(C1)(COC(=O)C2=CN=CC=C2)COC(=O)C3=CN=CC=C3)O)(COC(=O)C4=CN=CC=C4)COC(=O)C5=CN=CC=C5

2.2 Other Identifiers

2.2.1 UNII

215U8X2R44

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2,2,6,6-tetrakis(nicotinoyloxymethyl)cyclohexanol

2. 2-hydroxy-1,1,3,3,-cyclohexatetramethanol-1,1,3,3 -tetranicotinate

3. K-31

2.3.2 Depositor-Supplied Synonyms

1. 27959-26-8

2. Cholexamin

3. Cholexamine

4. Nicomolol

5. K 31 (pharmaceutical)

6. K 31

7. (2-hydroxycyclohexane-1,1,3,3-tetrayl)tetrakis(methylene) Tetranicotinate

8. 2,2,6,6-tetrakis(nicotinoyloxymethyl)cyclohexanol

9. [2-hydroxy-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl Pyridine-3-carboxylate

10. 215u8x2r44

11. Ncgc00182074-02

12. 2-hydroxy-1,1,3,3-cyclohexanetetramethanol 1,1,3,3-tetranicotinate

13. Dsstox_cid_28648

14. Dsstox_rid_82918

15. Dsstox_gsid_48722

16. Nicomol [inn:jan]

17. Nicomolum

18. Nicomolum [inn-latin]

19. Cas-27959-26-8

20. Einecs 248-748-9

21. Brn 0469260

22. Unii-215u8x2r44

23. Cholexamin (tn)

24. Solventyellow135

25. Cholexamin; Cholexamine

26. Nicomol [inn]

27. Nicomol [jan]

28. Nicomol [mi]

29. Nicomol [mart.]

30. Tetranicotinic Acid 2-hydroxycyclohexa-1,1,3,3-tetramethyl Ester

31. Nicomol (jp17/inn)

32. Nicomol [who-dd]

33. 2-hydroxycyclohexane-1,1,3,3-tetramethanol Tetraester With Nicotinic Acid

34. 3-pyridinecarboxylic Acid, (2-hydroxy-1,3-cyclohexanediylidene)tetrakis(methylene) Ester

35. Nicotinic Acid, 1,1,3,3-tetraester With 2-hydroxy-1,1,3,3-cyclohexanetetramethanol

36. Schembl26713

37. Chembl2103919

38. Dtxsid9048722

39. Chebi:31904

40. Bcp23020

41. Zinc4213975

42. Tox21_113136

43. Akos016014053

44. Tox21_113136_1

45. Ncgc00182074-03

46. Hy-121776

47. Cs-0083284

48. D01291

49. 959n268

50. Sr-01000883969

51. Sr-01000883969-1

52. Q27253520

53. 3-pyridinecarboxylic Acid (2-hydroxy-1,3-cyclohexanediylidene)tetrakis(methylene) Ester

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₃₂N₄O₉
Molecular Weight	640.6 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	16
Exact Mass	640.21692861 g/mol
Monoisotopic Mass	640.21692861 g/mol
Topological Polar Surface Area	177 Å²
Heavy Atom Count	47
Formal Charge	0
Complexity	926
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

Nicomol

Nicomol

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