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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 808-26-4, Bonomycin, Norcycline, 6-demethyl-6-deoxytetracycline, Sancyclinum, Sancycline free base

Molecular Formula

C₂₁H₂₂N₂O₇

Molecular Weight

414.4 g/mol

InChI Key

MTCQOMXDZUULRV-ADOAZJKMSA-N

FDA UNII

ODN00F2SJG

1 2D Structure

Sancycline

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

2.1.2 InChI

InChI=1S/C21H22N2O7/c1-23(2)15-10-7-9-6-8-4-3-5-11(24)12(8)16(25)13(9)18(27)21(10,30)19(28)14(17(15)26)20(22)29/h3-5,9-10,15,24-25,28,30H,6-7H2,1-2H3,(H2,22,29)/t9-,10-,15-,21-/m0/s1

2.1.3 InChI Key

MTCQOMXDZUULRV-ADOAZJKMSA-N

2.1.4 Canonical SMILES

CN(C)C1C2CC3CC4=C(C(=CC=C4)O)C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O

2.1.5 Isomeric SMILES

CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O

2.2 Other Identifiers

2.2.1 UNII

ODN00F2SJG

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 6-demethyl-6-desoxytetracycline

2. 6-deoxy-6-demethyltetracycline

3. 6-desoxy-6-demethyltetracyclin

4. 6-dodmtc

5. Bonomycin

6. Sancycline Hydrochloride

2.3.2 Depositor-Supplied Synonyms

1. 808-26-4

2. Bonomycin

3. Norcycline

4. 6-demethyl-6-deoxytetracycline

5. Sancyclinum

6. Sancycline Free Base

7. Gs 2147

8. Odn00f2sjg

9. Gs-2147

10. 808-26-4 (free Base)

11. 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide

12. Sanciclina

13. (4s,4as,5ar,12ar)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide

14. (4s,4as,5ar,12as)-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide

15. (4s,4as,5ar,12as)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

16. 2-naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4s,4as,5ar,12as)-

17. Nsc51812

18. Sancycline [usan:inn]

19. Sancyclinum [inn-latin]

20. Unii-odn00f2sjg

21. Sanciclina [inn-spanish]

22. Nsc 51812 (as Hydrochloride)

23. Bonomycin (tn)

24. Sancycline [mi]

25. Sancycline [inn]

26. Sancycline (usan/inn)

27. Sancycline [usan]

28. Dsstox_cid_31625

29. Dsstox_rid_97509

30. Dsstox_gsid_57836

31. Schembl112644

32. Schembl1649653

33. Chembl2009312

34. Dtxsid5057836

35. Schembl23271182

36. Ex-a210

37. Chebi:135671

38. Tox21_113907

39. S5859

40. Zinc22066481

41. Akos022186417

42. Akos037517260

43. Zinc103941901

44. Cs-5602

45. Bonomycin;6-demethyl-6-deoxytetracycline

46. Ncgc00262909-01

47. 4beta-dimethylamino-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12abeta-tetrahydroxy-1,11-dioxo-2-naphthacencarboxamid

48. Bs-22405

49. Cas-808-26-4

50. Hy-17466

51. Nci60_004256

52. D05796

53. 808s264

54. A864642

55. Q27285586

56. (4s,4as,12as)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

57. (4s,4as,5ar,12as)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-naphthacenecarboxamide

58. (4s,4as,5ar,12as)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide

59. 2-naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4s-(4alpha,4aalpha,5aalpha,12aalpha))-

60. 4-dimethylamino-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-napththacenecarboxamide, Hydrochloride

2.4 Create Date

2011-12-26

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₂N₂O₇
Molecular Weight	414.4 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	414.14270105 g/mol
Monoisotopic Mass	414.14270105 g/mol
Topological Polar Surface Area	161 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	892
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1