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ACTIVE PHARMA INGREDIENTS

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Also known as: Tabersonin, 4429-63-4, (-)-tabersonine, Mn955k48nb, Chebi:16776, Aspidospermidine-3-carboxylic acid, 2,3,6,7-tetradehydro-, methyl ester, (5alpha,12beta,19alpha)-

Molecular Formula

C₂₁H₂₄N₂O₂

Molecular Weight

336.4 g/mol

InChI Key

FNGGIPWAZSFKCN-ACRUOGEOSA-N

FDA UNII

MN955K48NB

tabersonine is a natural product found in Voacanga schweinfurthii, Tabernaemontana citrifolia, and other organisms with data available.

1 2D Structure

Tabersonine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

2.1.2 InChI

InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1

2.1.3 InChI Key

FNGGIPWAZSFKCN-ACRUOGEOSA-N

2.1.4 Canonical SMILES

CCC12CC(=C3C4(C1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC

2.1.5 Isomeric SMILES

CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC

2.2 Other Identifiers

2.2.1 UNII

MN955K48NB

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Tabersonine Monoacetate

2.3.2 Depositor-Supplied Synonyms

1. Tabersonin

2. 4429-63-4

3. (-)-tabersonine

4. Mn955k48nb

5. Chebi:16776

6. Aspidospermidine-3-carboxylic Acid, 2,3,6,7-tetradehydro-, Methyl Ester, (5alpha,12beta,19alpha)-

7. (5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylic Acid, Methyl Ester

8. Methyl (5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate

9. Methyl 2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate

10. Einecs 224-615-0

11. Brn 0050163

12. Devil's Claw Extract

13. Unii-mn955k48nb

14. 4-25-00-00997 (beilstein Handbook Reference)

15. Schembl829379

16. Amy596

17. Chembl2011511

18. Tabersonine, >=95% (hplc)

19. Dtxsid30196102

20. Hms3887m03

21. Hy-n1431

22. Mfcd28140545

23. Nsc815334

24. S9427

25. Zinc56871302

26. Akos015896776

27. Ccg-267873

28. Nsc-815334

29. 3a-ethyl-3a,4,6,11,12,13a-hexahydro-1h-indolizino[8,1-cd]carbazole-5-carboxylic Acid Methyl Ester

30. Ac-26458

31. Aspidospermidine-3-carboxylic Acid, 2,3,6,7-tetradehydro-, Methyl Ester, (5.alpha.,12.beta.,19.alpha.)-

32. Aspidospermidine-3-carboxylic Acid, 2,3,6,7-tetrahydro-, Methyl Ester, (5-alpha,12-beta,19-alpha)-

33. Cs-0016859

34. C09244

35. Q21099578

36. 1h-indolizino(8,1-cd)carbazole-5-carboxylic Acid, 3a-ethyl-3a,4,6,11,12,13a-hexahydro-, Methyl Ester

37. Aspidospermidine-3-carboxylic Acid, 2,3,6,7-tetradehydro-, Methyl Ester, (5.alpha.,12r,19.alpha.)-

38. Methyl (1r,12r,19s)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₄N₂O₂
Molecular Weight	336.4 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	336.183778013 g/mol
Monoisotopic Mass	336.183778013 g/mol
Topological Polar Surface Area	41.6 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	669
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