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Chemistry

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Also known as: 22189-32-8, Trobicin, Spectinomycin hydrochloride, Spectogard, Spectinomycin hcl, Spectam

Molecular Formula

C₁₄H₃₆Cl₂N₂O₁₂

Molecular Weight

495.3 g/mol

InChI Key

DCHJOVNPPSBWHK-UXXUFHFZSA-N

FDA UNII

HWT06H303Z

Spectinomycin Dihydrochloride Pentahydrate

An antibiotic produced by Streptomyces spectabilis. It is active against gram-negative bacteria and used for the treatment of gonorrhea.

1 2D Structure

Spectinomycin Dihydrochloride Pentahydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one;pentahydrate;dihydrochloride

2.1.2 InChI

InChI=1S/C14H24N2O7.2ClH.5H2O/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;;;;;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H;5*1H2/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;;;;;;/m1......./s1

2.1.3 InChI Key

DCHJOVNPPSBWHK-UXXUFHFZSA-N

2.1.4 Canonical SMILES

CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O.O.O.O.O.O.Cl.Cl

2.1.5 Isomeric SMILES

C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O.O.O.O.O.O.Cl.Cl

2.2 Other Identifiers

2.2.1 UNII

HWT06H303Z

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Actinospectacin

2. Adspec

3. Ferkel Spectam

4. Kempi

5. Prospec

6. Salmosan T

7. Salmosan-t

8. Spectam

9. Spectam, Ferkel

10. Spectinomycin

11. Spectinomycin Dihydrochloride, Anhydrous

12. Spectinomycin Dihydrochloride, Pentahydrate

13. Spectinomycin Hydrochloride

14. Stanilo

15. Trobicin

2.3.2 Depositor-Supplied Synonyms

1. 22189-32-8

2. Trobicin

3. Spectinomycin Hydrochloride

4. Spectogard

5. Spectinomycin Hcl

6. Spectam

7. Spectinomycin Hydrochloride Hydrate

8. Espectinomicina Dihydrochloride Pentahydrate

9. Togamycin Dihydrochloride Pentahydrate

10. Unii-hwt06h303z

11. Mfcd00150886

12. Trobicin (tn)

13. U 18,400ae

14. U-18,409ae

15. Actinospectacin Dihydrochloride Pentahydrate

16. Spectinomycin Hcl Hydrate

17. Spectinomycin Hcl Pentahydrate

18. Spectinomycin, Dihydrochloride, Pentahydrate

19. Hwt06h303z

20. Spectinomycin Dihydrochloride

21. 22189-32-8 (hcl Hydrate)

22. Togamycin

23. U-18409ae

24. Nsc-757319

25. Decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-4h-pyrano(2,3-b)(1,4)benzodioxin-4-one Dihydrochloride Pentahydrate

26. M 141

27. M-141

28. (2r,4ar,5ar,6s,7s,8r,9s,9ar,10as)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4h-benzo[b]pyrano[2,3-e][1,4]dioxin-4-one Dihydrochloride Pentahydrate

29. 4h-pyrano(2,3-b)(1,4)benzodioxin-4-one, Decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, Dihydrochloride, Pentahydrate

30. Nsc-248616

31. Spectinomycin Hydrochloride [usan:usp:jan]

32. Spectinomycin Hydrochloride Pentahydrate

33. Spectinomycini Hydrochloridum

34. Chebi:9217

35. C14h36cl2n2o12

36. Chembl3989571

37. Dtxsid90944843

38. Spectinomycin Hydrochloride (usp)

39. Spectinomycin For System Suitability

40. S5417

41. Akos008145409

42. Ds-7849

43. Nsc 757319

44. Ak154005

45. Spectinomycin Hydrochloride [usan]

46. Spectinomycin Hydrochloride [vandf]

47. Spectinomycin Hydrochloride [usp-rs]

48. Spectinomycin Hydrochloride Hydrate (jp17)

49. Trobicin;spectinomycin Hydrochloride Hydrate

50. D00869

51. Spectinomycin Hydrochloride [orange Book]

52. Spectinomycin Hydrochloride Hydrate [jan]

53. Spectinomycin Hydrochloride [usp Impurity]

54. Spectinomycin Hydrochloride [usp Monograph]

55. J-014576

56. Spectinomycini Hydrochloridum [who-ip Latin]

57. Q27108318

58. Spectinomycin Dihydrochloride Pentahydrate [mi]

59. Spectinomycin Hydrochloride Pentahydrate [who-dd]

60. Spectinomycin Dihydrochloride Pentahydrate, >=98.0% (at)

61. Spectinomycin Hydrochloride Pentahydrate [green Book]

62. Spectinomycin Dihydrochloride Pentahydrate [ep Impurity]

63. Spectinomycin Dihydrochloride Pentahydrate [ep Monograph]

64. Spectinomycin Dihydrochloride Pentahydrate [green Book]

65. Spectinomycin Dihydrochloride Pentahydrate, Cell Culture Grade

66. Spectinomycin Dihydrochloride Pentahydrate 100 Microg/ml In Methanol

67. Spectinomycin Dihydrochloride Pentahydrate, Powder, Gamma-irradiated

68. Spectinomycin Dihydrochloride Pentahydrate, Potency: >=603 Mug Per Mg

69. Spectinomycin Dihydrochloride Pentahydrate, Powder, Bioreagent, Suitable For Cell Culture

70. Spectinomycin Dihydrochloride Pentahydrate, Vetranal(tm), Analytical Standard

71. Spectinomycin Hydrochloride, United States Pharmacopeia (usp) Reference Standard

72. (1r,3s,5r,8r,10r,11s,12s,13r,14s)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one;pentahydrate;dihydrochloride

73. (2r,4ar,5ar,6s,7s,8r,9s,9ar,10as)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4h-benzo[b]pyrano[2,3-e][1,4]dioxin-4-onedihydrochloridepentahydrate

74. (2r,4ar,5ar,6s,7s,8r,9s,9ar,10as)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4h-pyrano[2,3-b][1,4]benzodioxin-4-one Dihydrochloride Pentahydrate

75. (2r,4ar,5ar,6s,7s,8r,9s,9ar,10as)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4h-pyrano[2,3-b][1,4]benzodioxin-4-one Dihydrochloride--water (1/5)

76. (2r,4ar,5ar,6s,7s,8r,9s,9ar,10as)-4a,7,9-trihydroxy-n,n',2-trimethyl-4-oxodecahydro-2h-pyrano[2,3-b][1,4]benzodioxine-6,8-diaminium Dichloride--water (1/5)

77. (2r,4ar,5ar,6s,7s,8r,9s,9ar,10as)-decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-4h-pyrano[2,3-b][1,4]benzodioxin-4-one Dihydrochloride Pentahydrate

78. (2r-(2.alpha.,4a.beta.,5a.beta.,6.beta.,7.beta.,8.beta.,9.alpha.,9a.alpha.,10a.beta.))-decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-4h-pyrano(2,3-b)(1,4)benzodioxin-4-one Dihydrochloride Pentahydrate

79. 4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4h-pyrano[2,3-b][1,4]benzodioxin-4-one--hydrogen Chloride--water (1/2/5)

80. 4h-pyrano(2,3-b)(1,4)benzodioxin-4-one, Decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, Hydrochloride, Hydrate (1:2:5), (2r,4ar,5ar,6s,7s,8r,9s,9ar,10as)-

81. Spectinomycin Dihydrochloride Pentahydrate, Biotechnology Performance Certified, Cell Culture Tested

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₃₆Cl₂N₂O₁₂
Molecular Weight	495.3 g/mol
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	2
Exact Mass	494.1645300 g/mol
Monoisotopic Mass	494.1645300 g/mol
Topological Polar Surface Area	135 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	478
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	8