naldemedine tosylate (Q27291424)

Naldemedine tosylate (English)

14 October 2016

chemical formula

C₃₉H₄₂N₄O₉S

1 reference

Naldemedine tosylate (English)

14 October 2016

canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(C1=NC(=NO1)C2=CC=CC=C2)NC(=O)C3=C(C4C56CCN(C(C5(C3)O)CC7=C6C(=C(C=C7)O)O4)CC8CC8)O

1 reference

Naldemedine tosylate (English)

14 October 2016

isomeric SMILES

CC1=CC=C(C=C1)S(O)(=O)=O.CC(C)(NC(=O)C2=C(O)[C@@H]3OC4=C(O)C=CC5=C4[C@@]36CCN(CC7CC7)[C@H](C5)[C@]6(O)C2)C8=NC(=NO8)C9=CC=CC=C9

1 reference

stated in

UNII

V1N8F1RVVO

InChI=1S/C32H34N4O6.C7H8O3S/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39);2-5H,1H3,(H,8,9,10)/t22-,26+,31+,32-;/m1./s1

14 February 2018

Identifiers

InChI

1 reference

Naldemedine tosylate (English)

WCYDLROFMZJJLE-RTMHEQJQSA-N

14 October 2016

InChIKey

2 references

Naldemedine tosylate (English)

14 October 2016

stated in

14 February 2018

1 reference

14 February 2018

1 reference

Naldemedine tosylate (English)

14 October 2016

2 references

Naldemedine tosylate (English)

matched by identifier from

14 October 2016

InChIKey

WCYDLROFMZJJLE-RTMHEQJQSA-N

1 reference

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

NALDEMEDINE TOSYLATE (English)

14 October 2016

1 reference

1 reference

DSSTOX compound identifier

0 references

1 reference

14 February 2018

2 references

UNII

V1N8F1RVVO