
 CHEMBL3349599

134141  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3349599

>  <PubChem CID>
11136828

>  <Formula>
C56H62N8O8

>  <Molecular Weight>
975.160000

>  <IUPAC Name>
(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3,15-dibenzyl-20-hydroxy-12-(1H-indol-3-ylmethyl)-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C(CN2C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)CC8=CC=CC=C8)O

>  <Isomeric SMILES>
C1[C@H](CN2[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)CC8=CC=CC=C8)O

>  <InChI Std. ID>
InChI=1S/C56H62N8O8/c57-27-13-12-22-45-51(66)60-46(29-38-23-25-42(26-24-38)72-35-39-18-8-3-9-19-39)53(68)63-49(30-37-16-6-2-7-17-37)56(71)64-34-41(65)32-50(64)55(70)62-47(28-36-14-4-1-5-15-36)52(67)61-48(54(69)59-45)31-40-33-58-44-21-11-10-20-43(40)44/h1-11,14-21,23-26,33,41,45-50,58,65H,12-13,22,27-32,34-35,57H2,(H,59,69)(H,60,66)(H,61,67)(H,62,70)(H,63,68)/t41-,45+,46+,47+,48-,49+,50+/m1/s1

>  <InChI Key>
BMFKYASADOKZMA-FPHBMCSYSA-N

