Tetracycline phosphate complex

Synopsis, Chemistry

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Also known as: 1336-20-5, (4s,4as,5as,6s,12ar)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;phosphoric acid, Tetracycline hexametaphosphate, Schembl193879, Tetrazycline phosphate complex, Chembl1201071

Molecular Formula

C₂₂H₂₇N₂O₁₂P

Molecular Weight

542.4 g/mol

InChI Key

PHXCSXYIPNHJHP-FMZCEJRJSA-N

1 2D Structure

Tetracycline phosphate complex

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C22H24N2O8.H3O4P/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;1-5(2,3)4/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);(H3,1,2,3,4)/t9-,10-,15-,21+,22-;/m0./s1

2.1.3 InChI Key

PHXCSXYIPNHJHP-FMZCEJRJSA-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.OP(=O)(O)O

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.OP(=O)(O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1336-20-5

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

3. Tetracycline Hexametaphosphate

4. Schembl193879

5. Tetrazycline Phosphate Complex

6. Chembl1201071

2.3 Create Date

2011-12-27

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₇N₂O₁₂P
Molecular Weight	542.4 g/mol
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	2
Exact Mass	542.13016130 g/mol
Monoisotopic Mass	542.13016130 g/mol
Topological Polar Surface Area	259 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	1020
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