5'-hydroxyhydrodolasetron glucuronide (Q27264970)

(1R,3R,5S,7S)-5-{[(5-Hydroxy-1H-indol-3-yl)carbonyl]oxy}-8-azatricyclo[5.3.1.0~3,8~]undec-10-yl beta-D-glucopyranosiduronic acid (English)

14 October 2016

chemical formula

C₂₅H₃₀N₂O₁₀

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

C1=CC2=C(C=C1O)C(=CN2)C(=O)OC3CC4CC5CC(C3)N4CC5OC6C(C(C(C(O6)C(=O)O)O)O)O

1 reference

5'-hydroxyhydrodolasetron glucuronide (English)

14 October 2016

isomeric SMILES

C1=CC2=C(C=C1O)C(=CN2)C(=O)O[C@H]3C[C@H]4C[C@@H]5C[C@@H](C3)N4CC5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O

1 reference

5'-hydroxyhydrodolasetron glucuronide (English)

InChI=1S/C25H30N2O10/c28-13-1-2-17-15(7-13)16(8-26-17)24(34)35-14-5-11-3-10-4-12(6-14)27(11)9-18(10)36-25-21(31)19(29)20(30)22(37-25)23(32)33/h1-2,7-8,10-12,14,18-22,25-26,28-31H,3-6,9H2,(H,32,33)/t10-,11-,12+,14+,18?,19-,20-,21+,22-,25+/m0/s1

14 October 2016

Identifiers

InChI

1 reference

5'-hydroxyhydrodolasetron glucuronide (English)

CSFJKZKPYUMCOQ-YOERUBDTSA-N

14 October 2016

InChIKey

1 reference

5'-hydroxyhydrodolasetron glucuronide (English)

14 October 2016

1 reference

5'-hydroxyhydrodolasetron glucuronide (English)

14 October 2016

1 reference

(1R,3R,5S,7S)-5-{[(5-Hydroxy-1H-indol-3-yl)carbonyl]oxy}-8-azatricyclo[5.3.1.0~3,8~]undec-10-yl beta-D-glucopyranosiduronic acid (English)

14 October 2016

2 references

5'-hydroxyhydrodolasetron glucuronide (English)