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276279  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
(Sar)WTLNSAGYLLGPKKKK

>  <PubChem CID>
44563951

>  <Formula>
C88H143N23O22

>  <Molecular Weight>
1875.251000

>  <IUPAC Name>
[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(methylamino)acetate

>  <XlogP>
-2.5

>  <Hydrogen Bond Donors>
25

>  <Hydrogen Bond Acceptors>
27

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC3=CNC4=CC=CC=C43)OC(=O)CNC

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)OC(=O)CNC)O

>  <InChI Std. ID>
InChI=1S/C88H143N23O22/c1-48(2)37-62(77(121)98-45-72(117)111-36-20-27-68(111)86(130)104-61(26-15-19-35-92)80(124)103-60(25-14-18-34-91)79(123)102-59(24-13-17-33-90)78(122)101-58(75(94)119)23-12-16-32-89)105-81(125)63(38-49(3)4)106-83(127)65(40-53-28-30-55(114)31-29-53)100-71(116)44-97-76(120)51(7)99-85(129)67(47-112)109-84(128)66(42-70(93)115)107-82(126)64(39-50(5)6)108-88(132)74(52(8)113)110-87(131)69(133-73(118)46-95-9)41-54-43-96-57-22-11-10-21-56(54)57/h10-11,21-22,28-31,43,48-52,58-69,74,95-96,112-114H,12-20,23-27,32-42,44-47,89-92H2,1-9H3,(H2,93,115)(H2,94,119)(H,97,120)(H,98,121)(H,99,129)(H,100,116)(H,101,122)(H,102,123)(H,103,124)(H,104,130)(H,105,125)(H,106,127)(H,107,126)(H,108,132)(H,109,128)(H,110,131)/t51-,52+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,74-/m0/s1

>  <InChI Key>
JTWAWYOTWKLDAO-GFUYWXIVSA-N

