
 CHEMBL1243256

 73 75  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1243256

>  <PubChem CID>
11489605

>  <Formula>
C28H35N3O6S

>  <Molecular Weight>
541.663000

>  <IUPAC Name>
2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-[(2-methoxyphenyl)methyl]acetamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(CC1=CC=CC(=C1)CC(=O)NCC2=CC=CC=C2OC)NCC(C3=CC(=C(C=C3)O)NS(=O)(=O)C)O

>  <Isomeric SMILES>
C[C@H](CC1=CC=CC(=C1)CC(=O)NCC2=CC=CC=C2OC)NC[C@@H](C3=CC(=C(C=C3)O)NS(=O)(=O)C)O

>  <InChI Std. ID>
InChI=1S/C28H35N3O6S/c1-19(29-18-26(33)22-11-12-25(32)24(16-22)31-38(3,35)36)13-20-7-6-8-21(14-20)15-28(34)30-17-23-9-4-5-10-27(23)37-2/h4-12,14,16,19,26,29,31-33H,13,15,17-18H2,1-3H3,(H,30,34)/t19-,26+/m1/s1

>  <InChI Key>
ABUCIAUEIGSSGO-BCHFMIIMSA-N

