
 CHEMBL3597077

268270  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3597077

>  <PubChem CID>
122183212

>  <Formula>
C84H139N21O24

>  <Molecular Weight>
1827.159000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]butanediamide

>  <XlogP>
-4.1

>  <Hydrogen Bond Donors>
25

>  <Hydrogen Bond Acceptors>
28

>  <Canonical SMILES>
CC(C)CC(C(=O)N)NC(=O)C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N(C)C(=O)CNC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C84H139N21O24/c1-44(2)33-56(70(90)115)99-79(124)60(43-128-82-69(114)68(113)67(112)62(42-106)129-82)102-75(120)54(24-16-19-31-86)98-77(122)57(34-45(3)4)100-72(117)48(8)95-74(119)53(23-15-18-30-85)97-76(121)55(25-17-20-32-87)103-83(127)84(9,10)104-80(125)58(35-46(5)6)101-78(123)59(38-63(89)108)96-65(110)40-91-64(109)39-92-81(126)61(37-49-21-13-12-14-22-49)105(11)66(111)41-93-71(116)47(7)94-73(118)52(88)36-50-26-28-51(107)29-27-50/h12-14,21-22,26-29,44-48,52-62,67-69,82,106-107,112-114H,15-20,23-25,30-43,85-88H2,1-11H3,(H2,89,108)(H2,90,115)(H,91,109)(H,92,126)(H,93,116)(H,94,118)(H,95,119)(H,96,110)(H,97,121)(H,98,122)(H,99,124)(H,100,117)(H,101,123)(H,102,120)(H,103,127)(H,104,125)/t47-,48+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,67-,68+,69-,82-/m1/s1

>  <InChI Key>
AGZIMMOFVHXDJW-MMCCDKILSA-N

