demecycline (Q27290401)

DEMECYCLINE (English)

4-epidemethyltetracycline

14 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₁H₂₂N₂O₈

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CN(C)C1C2CC3C(C4=CC=CC(=C4C(=O)C3=C(C2(C(=O)C(=C1O)C(=O)N)O)O)O)O

1 reference

demecycline (English)

14 October 2016

isomeric SMILES

CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=CC=CC(=C4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)O

1 reference

demecycline (English)

InChI=1S/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-25,27-28,31H,6H2,1-2H3,(H2,22,30)/t8-,9-,14-,15+,21-/m0/s1

14 October 2016

Identifiers

InChI

1 reference

demecycline (English)

14 October 2016

1 reference

demecycline (English)

14 October 2016

1 reference

demecycline (English)

14 October 2016

1 reference

demecycline (English)

14 October 2016

1 reference

matched by identifier from

DEMECYCLINE (English)

14 October 2016

2 references

inferred from InChIKey

matched by identifier from

DSSTox substance ID

DTXSID001024794

1 reference

2 references

demecycline (English)

matched by identifier from

14 October 2016