Oxytetracycline Calcium

Synopsis, Chemistry

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Also known as: Calcium oxytetracycline, Oxytetracycline monocalcium, M90sj24j2x, 7179-50-2, Einecs 230-540-4, Unii-m90sj24j2x

Molecular Formula

C₂₂H₂₂CaN₂O₉

Molecular Weight

498.5 g/mol

InChI Key

VNXGBFNHSOJJDT-IFLJXUKPSA-L

FDA UNII

M90SJ24J2X

A TETRACYCLINE analog isolated from the actinomycete STREPTOMYCES rimosus and used in a wide variety of clinical conditions.

1 2D Structure

Oxytetracycline Calcium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;(5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-5,6,10,10a-tetrahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracene-1,12-diolate

2.1.2 InChI

InChI=1S/C22H24N2O9.Ca/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);/q;+2/p-2/t12-,13-,14+,17+,21-,22+;/m1./s1

2.1.3 InChI Key

VNXGBFNHSOJJDT-IFLJXUKPSA-L

2.1.4 Canonical SMILES

CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4[O-])[O-])O)O)C(=O)N)N(C)C)O)O.[Ca+2]

2.1.5 Isomeric SMILES

C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4[O-])[O-])O)O)C(=O)N)N(C)C)O)O.[Ca+2]

2.2 Other Identifiers

2.2.1 UNII

M90SJ24J2X

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Bisolvomycin

2. Geomycin

3. Hydroxytetracycline

4. Oxyterracin

5. Oxyterracine

6. Oxytetracid

7. Oxytetracycline

8. Oxytetracycline Anhydrous

9. Oxytetracycline Dihydrate

10. Oxytetracycline Hydrochloride

11. Oxytetracycline Monohydrochloride

12. Oxytetracycline Sulfate (2:1)

13. Oxytetracycline, (4a Beta,5 Beta,5a Beta,12a Beta)-isomer

14. Oxytetracycline, (5 Beta)-isomer

15. Oxytetracycline, Anhydrous

16. Oxytetracycline, Calcium (1:1) Salt

17. Oxytetracycline, Disodium Salt, Dihydrate

18. Oxytetracycline, Sodium Salt

19. Terramycin

2.3.2 Depositor-Supplied Synonyms

1. Calcium Oxytetracycline

2. Oxytetracycline Monocalcium

3. M90sj24j2x

4. 7179-50-2

5. Einecs 230-540-4

6. Unii-m90sj24j2x

7. D05322

8. Oxytetracycline Calcium (1:1)

9. 2-naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, Calcium Salt (1:1), (4s-(4-alpha,4a-alpha,5-alpha,5a-alpha,6-beta,12a-alpha))-

10. J252.983a

11. Epa Pesticide Chemical Code 006321

12. Q27283660

13. 2-naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11, 12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, Calciium Salt (1:1), (4s-(4alpha,4aalpha,5alpha,6beta,12aalpha))-

14. 2-naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, Calcium Salt (1:1), (4s,4ar,5s,5ar,6s,12as)-

15. 2-naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, Calcium Salt (1:1), (4s-(4.alpha.,4a.alpha.,5.alpha.,5a.alpha.,6.beta.,12a.alpha.))-

16. Calcium (5s,5ar,6s,6ar,7s,10ar)-9-carbamoyl-7-(dimethylamino)-5,6,10,10a-tetrahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracene-1,12-diolate

2.4 Create Date

2011-12-26

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₂CaN₂O₉
Molecular Weight	498.5 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	2
Exact Mass	498.0951211 g/mol
Monoisotopic Mass	498.0951211 g/mol
Topological Polar Surface Area	208 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	1000
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2