
 CHEMBL1773264

109112  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1773264

>  <PubChem CID>
54583100

>  <Formula>
C42H57N3O6S

>  <Molecular Weight>
731.993000

>  <IUPAC Name>
N-[5-[(1R)-2-[2-[4-[4-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]butoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)N(CCC(C1=CC=CC=C1)C2=C(C=CC(=C2)CCCCOC3=CC=C(C=C3)CCNCC(C4=CC(=C(C=C4)O)NS(=O)(=O)C)O)O)C(C)C

>  <Isomeric SMILES>
CC(C)N(CC[C@H](C1=CC=CC=C1)C2=C(C=CC(=C2)CCCCOC3=CC=C(C=C3)CCNC[C@@H](C4=CC(=C(C=C4)O)NS(=O)(=O)C)O)O)C(C)C

>  <InChI Std. ID>
InChI=1S/C42H57N3O6S/c1-30(2)45(31(3)4)25-23-37(34-12-7-6-8-13-34)38-27-33(16-20-40(38)46)11-9-10-26-51-36-18-14-32(15-19-36)22-24-43-29-42(48)35-17-21-41(47)39(28-35)44-52(5,49)50/h6-8,12-21,27-28,30-31,37,42-44,46-48H,9-11,22-26,29H2,1-5H3/t37-,42+/m1/s1

>  <InChI Key>
AFTLTCTXIJHBOV-RZLWBAEQSA-N

