
 CHEMBL1643385

216221  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1643385

>  <PubChem CID>
53324674

>  <Formula>
C75H102N18O19S2

>  <Molecular Weight>
1623.868000

>  <IUPAC Name>


>  <XlogP>
-3.0

>  <Hydrogen Bond Donors>
22

>  <Hydrogen Bond Acceptors>
24

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O)CO)C(C)O)CC6=CC=CC=C6)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](SSC[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](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)[C@H](C)N)C(=O)O)CO)[C@@H](C)O)CC6=CC=CC=C6)O

>  <InChI Std. ID>
InChI=1S/C75H102N18O19S2/c1-40(78)62(99)81-37-59(98)82-57-39-113-114-74(75(111)112)93-70(107)56(38-94)90-73(110)61(42(3)96)92-69(106)53(33-45-23-11-6-12-24-45)89-72(109)60(41(2)95)91-64(101)50(28-16-18-30-77)83-67(104)54(34-46-36-80-48-26-14-13-25-47(46)48)87-66(103)52(32-44-21-9-5-10-22-44)85-65(102)51(31-43-19-7-4-8-20-43)86-68(105)55(35-58(79)97)88-63(100)49(84-71(57)108)27-15-17-29-76/h4-14,19-26,36,40-42,49-57,60-61,74,80,94-96H,15-18,27-35,37-39,76-78H2,1-3H3,(H2,79,97)(H,81,99)(H,82,98)(H,83,104)(H,84,108)(H,85,102)(H,86,105)(H,87,103)(H,88,100)(H,89,109)(H,90,110)(H,91,101)(H,92,106)(H,93,107)(H,111,112)/t40-,41+,42+,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-,74+/m0/s1

>  <InChI Key>
CBCQZAJTAULLHT-KXKDAMCZSA-N

