pecocycline (Q27236609)

PECOCYCLINE (English)

13 October 2016

chemical formula

C₂₉H₃₅N₃O₁₀

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC1(C2=CC=CC(=C2C(=O)C3=C(C4(C(CC31)C(C(=C(C4=O)C(=O)NCN5CCCC(C5)C(=O)O)O)N(C)C)O)O)O)O

1 reference

pecocycline (English)

13 October 2016

isomeric SMILES

C[C@]1(C2=CC=CC(=C2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)NCN5CCCC(C5)C(=O)O)O)N(C)C)O)O)O)O

1 reference

pecocycline (English)

InChI=1S/C29H35N3O10/c1-28(41)14-7-4-8-17(33)18(14)22(34)19-15(28)10-16-21(31(2)3)23(35)20(25(37)29(16,42)24(19)36)26(38)30-12-32-9-5-6-13(11-32)27(39)40/h4,7-8,13,15-16,21,33,35-36,41-42H,5-6,9-12H2,1-3H3,(H,30,38)(H,39,40)/t13?,15-,16-,21-,28+,29-/m0/s1

13 October 2016

Identifiers

InChI

1 reference

pecocycline (English)

LYOHRYSQMOWAQT-OSCKIKFWSA-N

13 October 2016

InChIKey

1 reference

pecocycline (English)

13 October 2016

1 reference

pecocycline (English)

13 October 2016

1 reference

Pecocycline (English)

13 October 2016

1 reference

PECOCYCLINE (English)

matched by identifier from

13 October 2016

DSSTox substance ID

DTXSID001043112

1 reference

InChIKey

LYOHRYSQMOWAQT-OSCKIKFWSA-N

2 references

pecocycline (English)