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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

Tetracycline Phosphate
1 2D Structure

Tetracycline Phosphate

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 Weight 542.4 g/mol
Molecular Formula C22H27N2O12P
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count13
Rotatable Bond Count2
Exact Mass542.13016130 g/mol
Monoisotopic Mass542.13016130 g/mol
Topological Polar Surface Area259 Ų
Heavy Atom Count37
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

API SUPPLIERS

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