
 CHEMBL2369699

121125  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2369699

>  <PubChem CID>
9988277

>  <Formula>
C43H59N9O8S2

>  <Molecular Weight>
894.120000

>  <IUPAC Name>
(1R,4S,7R,10S,13S,16R)-10-(4-aminobutyl)-4-benzyl-13-[(1R)-1-hydroxyethyl]-7-(1H-indol-3-ylmethyl)-28,29-dithia-3,6,9,12,15,18,26-heptazabicyclo[14.10.4]triacontane-2,5,8,11,14,17,25-heptone

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)CCCCCCNC2=O)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=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)NC(=O)CCCCCCNC2=O)O

>  <InChI Std. ID>
InChI=1S/C43H59N9O8S2/c1-26(53)37-43(60)51-34-24-61-62-25-35(47-36(54)18-7-2-3-12-20-45-38(34)55)42(59)49-32(21-27-13-5-4-6-14-27)40(57)50-33(22-28-23-46-30-16-9-8-15-29(28)30)41(58)48-31(39(56)52-37)17-10-11-19-44/h4-6,8-9,13-16,23,26,31-35,37,46,53H,2-3,7,10-12,17-22,24-25,44H2,1H3,(H,45,55)(H,47,54)(H,48,58)(H,49,59)(H,50,57)(H,51,60)(H,52,56)/t26-,31+,32+,33-,34+,35+,37+/m1/s1

>  <InChI Key>
DJBKQPWDFYQVPB-JHSSJSOJSA-N

