Also known as: 2468-21-5, Catharanthin, Catharanthine base, (+)-catharanthine, (+)-3,4-didehydrocoronaridine, Wt0yjv846j

Molecular Formula

C₂₁H₂₄N₂O₂

Molecular Weight

336.4 g/mol

InChI Key

CMKFQVZJOWHHDV-NQZBTDCJSA-N

FDA UNII

WT0YJV846J

catharanthine is a natural product found in Catharanthus trichophyllus, Tabernaemontana catharinensis, and other organisms with data available.

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (1R,15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate

2.1.2 InChI

InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1

2.1.3 InChI Key

CMKFQVZJOWHHDV-NQZBTDCJSA-N

2.1.4 Canonical SMILES

CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC

2.1.5 Isomeric SMILES

CCC1=C[C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC

2.2 Other Identifiers

2.2.1 UNII

WT0YJV846J

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Catharanthine Monohydrochloride, (2alpha,5beta,6alpha,18beta)-isomer

2. Catharanthine Sulfate, (2alpha,5beta,6alpha,18beta)-isomer

2.3.2 Depositor-Supplied Synonyms

1. 2468-21-5

2. Catharanthin

3. Catharanthine Base

4. (+)-catharanthine

5. (+)-3,4-didehydrocoronaridine

6. Wt0yjv846j

7. Chembl2163793

8. Ibogamine-18-carboxylic Acid, 3,4-didehydro-, Methyl Ester, (2alpha,5beta,6alpha,18beta)-

9. Catharanthine, (+)-

10. Unii-wt0yjv846j

11. Einecs 219-586-6

12. Catharanthine [mi]

13. Chebi:3469

14. Dtxsid80947621

15. (+)-3, 4-didehydrocoronaridine

16. Catharanthine, >=95% (hplc)

17. Hms2095f15

18. Hms3652a13

19. Hms3712f15

20. Hms3885k13

21. Bdbm50396009

22. Mfcd01753356

23. S3202

24. Zinc57297068

25. Akos024463388

26. Methyl (2alpha,5beta,6alpha)-3,4-didehydroibogamine-18beta-carboxylate

27. Ccg-220187

28. Methyl (2-alpha,5-beta,6-alpha,18-beta)-3,4-didehydroibogamine-18-carboxylate

29. Ac-34053

30. Sw198653-2

31. Ab01566866_01

32. 468c215

33. Q-100319

34. Methyl (2alpha,18beta)-3,4-didehydroibogamine-18-carboxylate

35. (1beta,4beta)-2,6-[ethylene(1h-indole-3,2-diyl)]-7-ethyl-2-azabicyclo[2.2.2]octa-7-ene-6beta-carboxylic Acid Methyl Ester

36. (6r,6ar,9r,11r)-methyl 7-ethyl-6,6a,9,10,12,13-hexahydro-5h-6,9-methanopyrido[1',2':1,2]azepino[4,5-b]indole-6-carboxylate

37. (6r,6ar,9r,11r)-methyl7-ethyl-6,6a,9,10,12,13-hexahydro-5h-6,9-methanopyrido[1',2':1,2]azepino[4,5-b]indole-6-carboxylate

38. Ibogamine-18-carboxylic Acid, 3,4-didehydro-, Methyl Ester, (2-alpha,5-beta,6-alpha,18-beta)-

39. Ibogamine-18-carboxylic Acid, 3,4-didehydro-, Methyl Ester,(2.alpha.,5.beta.,6.alpha.,18.beta.)-

40. Methyl (1r,15r,18r)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate

2.4 Create Date

2006-02-27

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₄N₂O₂
Molecular Weight	336.4 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	336.183778013 g/mol
Monoisotopic Mass	336.183778013 g/mol
Topological Polar Surface Area	45.3 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	603
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Catharanthine

Catharanthine

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