
 CHEMBL3349593

103107  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3349593

>  <PubChem CID>
57339805

>  <Formula>
C38H50N8O7

>  <Molecular Weight>
730.867000

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

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N1)CC3=CC=CC=C3)C(C)O)CCCCN)CC4=CNC5=CC=CC=C54

>  <Isomeric SMILES>
C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC3=CC=CC=C3)[C@@H](C)O)CCCCN)CC4=CNC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C38H50N8O7/c1-22-33(48)43-29(20-25-21-40-27-14-7-6-13-26(25)27)35(50)42-28(15-8-9-17-39)34(49)45-32(23(2)47)37(52)44-30(19-24-11-4-3-5-12-24)38(53)46-18-10-16-31(46)36(51)41-22/h3-7,11-14,21-23,28-32,40,47H,8-10,15-20,39H2,1-2H3,(H,41,51)(H,42,50)(H,43,48)(H,44,52)(H,45,49)/t22-,23+,28-,29+,30-,31-,32-/m0/s1

>  <InChI Key>
PHCCTJXHGSJHSO-YBJQOMKASA-N

