UNII-NR4B2SX17S

Synopsis, Chemistry

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Also known as: Calcium chlortetracycline, Chlorotetracycline calcium salt, Calcium-chlortetracycline complex, Chlortetracycline calcium complex, Nr4b2sx17s, Chlortetracycline calcium complex [green book]

Molecular Formula

C₄₄H₄₄CaCl₂N₄O₁₆

Molecular Weight

995.8 g/mol

InChI Key

ZAGFECIBMLCDQK-NAUDNZITSA-L

FDA UNII

NR4B2SX17S

1 2D Structure

UNII-NR4B2SX17S

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;(4S,4aS,5aS,6S,12aR)-2-carbamoyl-7-chloro-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate

2.1.2 InChI

InChI=1S/2C22H23ClN2O8.Ca/c2*1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h2*4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31);/q;;+2/p-2/t2*7-,8-,15-,21-,22-;/m00./s1

2.1.3 InChI Key

ZAGFECIBMLCDQK-NAUDNZITSA-L

2.1.4 Canonical SMILES

CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)[O-])C(=O)N)N(C)C)O.CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)[O-])C(=O)N)N(C)C)O.[Ca+2]

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=C(C=CC(=C41)Cl)O)O)O)[O-])C(=O)N)N(C)C)O.C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)[O-])C(=O)N)N(C)C)O.[Ca+2]

2.2 Other Identifiers

2.2.1 UNII

NR4B2SX17S

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Calcium Chlortetracycline

2. Chlorotetracycline Calcium Salt

3. Calcium-chlortetracycline Complex

4. Chlortetracycline Calcium Complex

5. Nr4b2sx17s

6. Chlortetracycline Calcium Complex [green Book]

7. 57122-99-3

8. 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide Calcium Salt

9. Chlortetracycline Calcium [who-dd]

10. Unii-nr4b2sx17s

11. 2-naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, Calcium Salt (2:1), (4s-(4alpha,4aalpha,5aalpha,6beta,12aalpha))-

12. Q27285004

13. 2-naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, Calcium Salt (2:1), (4s-(4.alpha.,4a.alpha.,5a.alpha.,6.beta.,12a.alpha.))-

2.4 Create Date

2015-02-20

3 Chemical and Physical Properties

Molecular Formula	C₄₄H₄₄CaCl₂N₄O₁₆
Molecular Weight	995.8 g/mol
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	4
Exact Mass	994.1755276 g/mol
Monoisotopic Mass	994.1755276 g/mol
Topological Polar Surface Area	369 Å²
Heavy Atom Count	67
Formal Charge	0
Complexity	1010
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3