
 BDBM84621

152159  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM84621

>  <PubChem CID>
57339787

>  <Formula>
C61H69N11O9S2

>  <Molecular Weight>
1164.411000

>  <IUPAC Name>
(6S,9S,12R,15S)-9-(4-aminobutyl)-N-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-18-[(2-amino-3-naphthalen-2-ylpropanoyl)amino]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-6-propan-2-yl-1,2-dithia-4,7,10,13,16-pentazacyclooctadecane-3-carboxamide

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)C1C(=O)NC(SSC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)C(=O)NC(CC7=CC8=CC=CC=C8C=C7)C(=O)N

>  <Isomeric SMILES>
CC(C)[C@H]1C(=O)NC(SSC(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=C(C=C4)O)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)C(=O)NC(CC7=CC8=CC=CC=C8C=C7)C(=O)N

>  <InChI Std. ID>
InChI=1S/C61H69N11O9S2/c1-34(2)51-57(79)72-61(58(80)67-48(52(64)74)31-37-19-23-39-12-4-6-14-41(39)28-37)83-82-60(71-53(75)45(63)29-36-18-22-38-11-3-5-13-40(38)27-36)59(81)69-49(30-35-20-24-43(73)25-21-35)55(77)68-50(32-42-33-65-46-16-8-7-15-44(42)46)56(78)66-47(54(76)70-51)17-9-10-26-62/h3-8,11-16,18-25,27-28,33-34,45,47-51,60-61,65,73H,9-10,17,26,29-32,62-63H2,1-2H3,(H2,64,74)(H,66,78)(H,67,80)(H,68,77)(H,69,81)(H,70,76)(H,71,75)(H,72,79)/t45?,47-,48?,49-,50+,51-,60?,61?/m0/s1

>  <InChI Key>
VQIMHAVNZCCZNX-RYZOTEISSA-N

