
 CHEMBL1165793

109113  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1165793

>  <PubChem CID>
11714850

>  <Formula>
C41H50N8O8S2

>  <Molecular Weight>
847.019000

>  <IUPAC Name>
(4R,7S,10S,13S,16S,19R)-19-amino-10-(4-aminobutyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSS1)C(=O)O)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)N

>  <Isomeric SMILES>
C1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSS1)C(=O)O)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)N

>  <InChI Std. ID>
InChI=1S/C41H50N8O8S2/c42-17-7-6-12-31-37(52)47-33(19-25-13-15-27(50)16-14-25)39(54)49-35(41(56)57)23-59-58-22-29(43)36(51)46-32(18-24-8-2-1-3-9-24)38(53)48-34(40(55)45-31)20-26-21-44-30-11-5-4-10-28(26)30/h1-5,8-11,13-16,21,29,31-35,44,50H,6-7,12,17-20,22-23,42-43H2,(H,45,55)(H,46,51)(H,47,52)(H,48,53)(H,49,54)(H,56,57)/t29-,31-,32-,33-,34-,35-/m0/s1

>  <InChI Key>
JSYDWSHWYSGRFQ-LXOXETEGSA-N

