
 CHEMBL421362

113118  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL421362

>  <PubChem CID>
9918828

>  <Formula>
C44H54N8O7

>  <Molecular Weight>
806.965000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)O

>  <InChI Std. ID>
InChI=1S/C44H54N8O7/c1-27(53)38-43(58)50-36(24-29-15-6-3-7-16-29)44(59)52-22-12-20-37(52)42(57)49-34(23-28-13-4-2-5-14-28)40(55)48-35(25-30-26-46-32-18-9-8-17-31(30)32)41(56)47-33(39(54)51-38)19-10-11-21-45/h2-9,13-18,26-27,33-38,46,53H,10-12,19-25,45H2,1H3,(H,47,56)(H,48,55)(H,49,57)(H,50,58)(H,51,54)/t27-,33+,34+,35-,36+,37+,38+/m1/s1

>  <InChI Key>
FHSGULRVYLHXFO-FFNFELIASA-N

