
 CHEMBL1085837

 79 80  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1085837

>  <PubChem CID>
46832231

>  <Formula>
C30H41NO7

>  <Molecular Weight>
527.658000

>  <IUPAC Name>
acetic acid;2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-[2-(naphthalen-1-ylmethoxy)ethoxy]hexylamino]ethyl]phenol

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)O.C1=CC=C2C(=C1)C=CC=C2COCCOCCCCCCNCC(C3=CC(=C(C=C3)O)CO)O

>  <Isomeric SMILES>
CC(=O)O.C1=CC=C2C(=C1)C=CC=C2COCCOCCCCCCNC[C@@H](C3=CC(=C(C=C3)O)CO)O

>  <InChI Std. ID>
InChI=1S/C28H37NO5.C2H4O2/c30-20-25-18-23(12-13-27(25)31)28(32)19-29-14-5-1-2-6-15-33-16-17-34-21-24-10-7-9-22-8-3-4-11-26(22)24;1-2(3)4/h3-4,7-13,18,28-32H,1-2,5-6,14-17,19-21H2;1H3,(H,3,4)/t28-;/m0./s1

>  <InChI Key>
APEHTRASELHRSR-JCOPYZAKSA-N

