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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Chemistry

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Also known as: Lenabasum, 137945-48-3, Resunab, Ct-3, Ip-751, Cpl-7075

Molecular Formula

C₂₅H₃₆O₄

Molecular Weight

400.5 g/mol

InChI Key

YCHYFHOSGQABSW-RTBURBONSA-N

FDA UNII

OGN7X90BT8

ajulemic acid is a natural product found in Cannabis sativa with data available.

1 2D Structure

Lenabasum

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

2.1.2 InChI

InChI=1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28)/t18-,19-/m1/s1

2.1.3 InChI Key

YCHYFHOSGQABSW-RTBURBONSA-N

2.1.4 Canonical SMILES

CCCCCCC(C)(C)C1=CC(=C2C3CC(=CCC3C(OC2=C1)(C)C)C(=O)O)O

2.1.5 Isomeric SMILES

CCCCCCC(C)(C)C1=CC(=C2[C@@H]3CC(=CC[C@H]3C(OC2=C1)(C)C)C(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

OGN7X90BT8

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (6ar,10ar)-1-hydroxy-6,6-dimethyl-3-(2-methyl-2-octanyl)-6a,7,8,10a-tetrahydro-6h-benzo(c)chromene-9-carboxylic Acid

2. Ip 751

3. Ip-751

4. Lenabasum

5. Resunab

2.3.2 Depositor-Supplied Synonyms

1. Lenabasum

2. 137945-48-3

3. Resunab

4. Ct-3

5. Ip-751

6. Cpl-7075

7. Ip 751

8. Cpl7075

9. Jbt-101

10. (6ar,10ar)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic Acid

11. Hu-239

12. Lenabasum [usan]

13. Ogn7x90bt8

14. 6h-dibenzo(b,d)pyran-9-carboxylic Acid, 3-(1,1-dimethylheptyl)-6a,7,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl-, (6ar,10ar)-

15. (6ar,10ar)-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydro-6h-benzo[c]chromene-9-carboxylic Acid

16. Unii-ogn7x90bt8

17. Dmh-thc-11-oic

18. Ab-iii-56

19. Ct 3

20. (6ar,10ar)-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydro-6h-benzo(c)chromene-9-carboxylic Acid

21. Cpl 7075

22. Lenabasum [inn]

23. Lenabasum (usan/inn)

24. Ajulemic Acid [mi]

25. Lenabasum [who-dd]

26. Schembl26441

27. Chembl456341

28. Gtpl9772

29. Dtxsid40900959

30. Ip751

31. 1',1'-dimethylheptyl-delta-8-tetrahydrocannabinol-11-oic Acid

32. Bcp15191

33. Ex-a3627

34. Zinc1905712

35. Bdbm50005920

36. Db12193

37. (6ar,10ar)-1-hydroxy-6,6-dimethyl-3-(2-methyl-2-octanyl)-6a,7,8,10a-tetrahydro-6h-benzo(c)chromene-9-carboxylic Acid

38. 6h-dibenzo(b,d)pyran-9-carboxylic Acid, 3-(1,1-dimethylheptyl)-6a,7,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl-, (6ar,10ar)

39. Aja

40. Hy-106346

41. Cs-0025624

42. D11312

43. 945a483

44. A935712

45. Q3604498

46. (6ar, 10ar)-3-(1,1-dimethylheptyl)-delta8-tetrahydro-cannabinol-9-carboxylic Acid

47. (6ar, 10ar)-3-(1',1'-dimethylheptyl)-delta-8-tetrahydro-cannabinol-9-carboxylic Acid

48. 6h-dibenzo(b,d)pyran-9-carboxylic Acid, 3-(1,1-dimethylheptyl)-6a,7,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl-, (6ar-trans)-

49. Ajulemic Acid; Ct-3; Ip-751; 1',1'-dimethylheptyl-delta8-tetrahydrocannabinol-11-oic Acid

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₆O₄
Molecular Weight	400.5 g/mol
XLogP3	7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	400.26135963 g/mol
Monoisotopic Mass	400.26135963 g/mol
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	620
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Cannabinoid Receptor Agonists

Compounds that interact with and stimulate the activity of CANNABINOID RECEPTORS. (See all compounds classified as Cannabinoid Receptor Agonists.)

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