
 CHEMBL413888

222229  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL413888

>  <PubChem CID>
44388106

>  <Formula>
C81H106N16O17S2

>  <Molecular Weight>
1639.954000

>  <IUPAC Name>


>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
20

>  <Hydrogen Bond Acceptors>
22

>  <Canonical SMILES>
CC(C)NCC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC3CCCCNC(=O)CCC(C(=O)NC(C(=O)N2)CC4=CNC5=CC=CC=C54)NC(=O)C(NC(=O)C(NC(=O)C(CSSCC(NC(=O)C(NC3=O)CO)C(=O)O)NC(=O)C(CC6=CC=C(C=C6)O)N)CCCCN)CC7=CC=CC=C7)CC8=CC=CC=C8)C(C)O

>  <Isomeric SMILES>
C[C@H]([C@@H]1C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)CC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CC=C(C=C3)CNC(C)C)CC4=CNC5=CC=CC=C54)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H](NC2=O)CO)C(=O)O)NC(=O)[C@H](CC6=CC=C(C=C6)O)N)CCCCN)CC7=CC=CC=C7)CC8=CC=CC=C8)O

>  <InChI Std. ID>
InChI=1S/C81H106N16O17S2/c1-46(2)85-41-52-26-24-51(25-27-52)39-63-77(109)97-69(47(3)99)80(112)93-62(38-49-18-8-5-9-19-49)75(107)87-59-23-13-15-35-84-68(101)33-32-60(73(105)92-64(76(108)91-63)40-53-42-86-57-21-11-10-20-55(53)57)89-74(106)61(37-48-16-6-4-7-17-48)90-71(103)58(22-12-14-34-82)88-79(111)66(95-70(102)56(83)36-50-28-30-54(100)31-29-50)44-115-116-45-67(81(113)114)96-78(110)65(43-98)94-72(59)104/h4-11,16-21,24-31,42,46-47,56,58-67,69,85-86,98-100H,12-15,22-23,32-41,43-45,82-83H2,1-3H3,(H,84,101)(H,87,107)(H,88,111)(H,89,106)(H,90,103)(H,91,108)(H,92,105)(H,93,112)(H,94,104)(H,95,102)(H,96,110)(H,97,109)(H,113,114)/t47-,56+,58-,59+,60-,61-,62+,63+,64+,65+,66-,67+,69-/m1/s1

>  <InChI Key>
AZFKTTJVIZFLRY-ASJVOSTASA-N

