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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Epitetracycline hydrochloride, 23313-80-6, 4-epi-tetracycline hydrochloride, Quatrimycin hydrochloride, Quatrimycin hcl, I7c3edl2yg

Molecular Formula

C₂₂H₂₅ClN₂O₈

Molecular Weight

480.9 g/mol

InChI Key

YCIHPQHVWDULOY-DXDJYCPMSA-N

FDA UNII

I7C3EDL2YG

1 2D Structure

Quatrimycin Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride

2.1.2 InChI

InChI=1S/C22H24N2O8.ClH/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);1H/t9-,10-,15+,21+,22-;/m0./s1

2.1.3 InChI Key

YCIHPQHVWDULOY-DXDJYCPMSA-N

2.1.4 Canonical SMILES

CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl

2.1.5 Isomeric SMILES

C[C@@]1([C@H]2C[C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl

2.2 Other Identifiers

2.2.1 UNII

I7C3EDL2YG

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Epitetracycline Hydrochloride

2. 23313-80-6

3. 4-epi-tetracycline Hydrochloride

4. Quatrimycin Hydrochloride

5. Quatrimycin Hcl

6. I7c3edl2yg

7. 4-epitetracycline (hydrochloride)

8. Epitetracycline Hydrochloride [usp]

9. (4r,4as,5as,6s,12ar)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride

10. Epitetracycline Hydrochloride (usp)

11. Epitetracycline Hcl

12. 2-naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, Hydrochloride (1:1), (4r,4as,5as,6s,12as)-

13. Unii-i7c3edl2yg

14. (4r,4as,5as,6s,12as)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride

15. (4r,4as,5as,6s,12as)-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide Monohydrochloride

16. Chembl1950577

17. Dtxsid80873794

18. 2-naphthacenecarboxamide, 1,4,4a,5,5a,6,11,12a-octahydro-4-(dimethylamino)-1,11-dioxo-6-methyl-3,6,10,12,12a-pentahydroxy-, 4-epimer, Hydrochloride

19. 2-naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, Monohydrochloride, (4r-(4alpha,4abeta,5abeta,6alpha,12abeta))-

20. Epitetracycline Hydrochloride [ii]

21. Hy-136443

22. Cs-0129421

23. Epitetracycline Hydrochloride [usp-rs]

24. D04030

25. Epitetracycline Hydrochloride [usp Monograph]

26. J-015075

27. Q27280543

28. 4-epitetracycline Hydrochloride, Vetranal(tm), Analytical Standard

29. 4-epitetracycline Hydrochloride, European Pharmacopoeia (ep) Reference Standard

30. Epitetracycline Hydrochloride, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date

2011-12-26

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₅ClN₂O₈
Molecular Weight	480.9 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Exact Mass	480.1299435 g/mol
Monoisotopic Mass	480.1299435 g/mol
Topological Polar Surface Area	182 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	971
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2