
 CHEMBL345876

 85 88  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL345876

>  <PubChem CID>
15024090

>  <Formula>
C33H46N2O4

>  <Molecular Weight>
534.741000

>  <IUPAC Name>
(Z)-6-[(1R,2S,5R)-2-(azepan-1-yl)-5-[[4-(4-tert-butylpyridin-3-yl)phenyl]methoxy]cyclopentyl]oxyhex-4-enoic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)C1=C(C=NC=C1)C2=CC=C(C=C2)COC3CCC(C3OCC=CCCC(=O)O)N4CCCCCC4

>  <Isomeric SMILES>
CC(C)(C)C1=C(C=NC=C1)C2=CC=C(C=C2)CO[C@@H]3CC[C@@H]([C@H]3OC/C=C\CCC(=O)O)N4CCCCCC4

>  <InChI Std. ID>
InChI=1S/C33H46N2O4/c1-33(2,3)28-18-19-34-23-27(28)26-14-12-25(13-15-26)24-39-30-17-16-29(35-20-8-4-5-9-21-35)32(30)38-22-10-6-7-11-31(36)37/h6,10,12-15,18-19,23,29-30,32H,4-5,7-9,11,16-17,20-22,24H2,1-3H3,(H,36,37)/b10-6-/t29-,30+,32+/m0/s1

>  <InChI Key>
GQISCPGEZUUCRE-STHJYCLQSA-N

