
 CHEMBL345396

 82 85  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL345396

>  <PubChem CID>
44374579

>  <Formula>
C31H42N2O6S

>  <Molecular Weight>
570.745000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CS(=O)(=O)NC1=CC=CC=C1C2=CC=C(C=C2)COC3CCC(C3OCC=CCCC(=O)O)N4CCCCCC4

>  <Isomeric SMILES>
CS(=O)(=O)NC1=CC=CC=C1C2=CC=C(C=C2)CO[C@H]3CC[C@@H]([C@H]3OC/C=C\CCC(=O)O)N4CCCCCC4

>  <InChI Std. ID>
InChI=1S/C31H42N2O6S/c1-40(36,37)32-27-12-7-6-11-26(27)25-16-14-24(15-17-25)23-39-29-19-18-28(33-20-8-2-3-9-21-33)31(29)38-22-10-4-5-13-30(34)35/h4,6-7,10-12,14-17,28-29,31-32H,2-3,5,8-9,13,18-23H2,1H3,(H,34,35)/b10-4-/t28-,29-,31+/m0/s1

>  <InChI Key>
JUERAJFRTWKSMU-SJQDTAOZSA-N

