
 BDBM82466

141146  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM82466

>  <PubChem CID>
57339672

>  <Formula>
C55H68ClN9O8

>  <Molecular Weight>
1018.654000

>  <IUPAC Name>
(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,15-dibenzyl-18-[(4-chlorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)NCCCCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=C(C=C5)Cl)CC6=CC=CC=C6)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@H](C(=O)NCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=C(C=C5)Cl)CC6=CC=CC=C6)O

>  <InChI Std. ID>
InChI=1S/C55H68ClN9O8/c1-35(66)49-55(73)64-44(30-36-16-6-4-7-17-36)50(68)58-29-15-3-2-10-23-48(67)60-45(32-38-24-26-40(56)27-25-38)52(70)62-46(31-37-18-8-5-9-19-37)53(71)63-47(33-39-34-59-42-21-12-11-20-41(39)42)54(72)61-43(51(69)65-49)22-13-14-28-57/h4-9,11-12,16-21,24-27,34-35,43-47,49,59,66H,2-3,10,13-15,22-23,28-33,57H2,1H3,(H,58,68)(H,60,67)(H,61,72)(H,62,70)(H,63,71)(H,64,73)(H,65,69)/t35-,43+,44+,45+,46+,47-,49+/m1/s1

>  <InChI Key>
DFYIJRIFNXQXAY-FHTVTOFSSA-N

