{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid (Q27451223)

CHEMBL2059033 (English)

{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid

19 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₅H₄₅NO₁₀

1 reference

CHEMBL2059033 (English)

19 October 2016

canonical SMILES

CCC1CCCCC1(C(=O)C(=O)N2CCCCC2C(=O)OC(CCC3=CC(=C(C=C3)OC)OC)C4=CC(=CC=C4)OCC(=O)O)O

1 reference

CHEMBL2059033 (English)

19 October 2016

isomeric SMILES

CC[C@@H]1CCCC[C@]1(C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC3=CC(=C(C=C3)OC)OC)C4=CC(=CC=C4)OCC(=O)O)O

1 reference

CHEMBL2059033 (English)

InChI=1S/C35H45NO10/c1-4-25-11-5-7-18-35(25,42)32(39)33(40)36-19-8-6-13-27(36)34(41)46-28(24-10-9-12-26(21-24)45-22-31(37)38)16-14-23-15-17-29(43-2)30(20-23)44-3/h9-10,12,15,17,20-21,25,27-28,42H,4-8,11,13-14,16,18-19,22H2,1-3H3,(H,37,38)/t25-,27+,28-,35+/m1/s1

19 October 2016

Identifiers

InChI

1 reference

CHEMBL2059033 (English)

JLRDMSUQFUWACS-XACWCOMZSA-N

19 October 2016

InChIKey

1 reference

CHEMBL2059033 (English)

19 October 2016

1 reference

{3-[(1R)-3-(3,4-Dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}-2-piperidinyl]carbonyl}oxy)propyl]phenoxy}acetic acid (English)

19 October 2016

1 reference