
 CID 44368824

218223  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CID 44368824

>  <PubChem CID>
44368824

>  <Formula>
C76H106N16O18S2

>  <Molecular Weight>
1595.898000

>  <IUPAC Name>


>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
19

>  <Hydrogen Bond Acceptors>
22

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC=N3)NC(=O)C4CSSCC(C(=O)NC(C(=O)NCCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC5=CC=CC=C5)CC6=CC=C(C=C6)O)C(C)C)CO)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)NCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N4)CC5=CC=CC=C5)CC6=CC=C(C=C6)O)C(C)C)CO)N

>  <InChI Std. ID>
InChI=1S/C76H106N16O18S2/c1-9-42(7)63(74(107)87-57(76(109)110)31-46-34-80-51-21-15-14-20-49(46)51)92-75(108)64(43(8)10-2)91-71(104)56(33-61(96)97)85-67(100)52(28-40(3)4)82-70(103)55(32-47-35-78-39-81-47)84-72(105)59-38-112-111-37-50(77)65(98)88-58(36-93)66(99)79-27-17-16-22-60(95)90-62(41(5)6)73(106)86-54(30-45-23-25-48(94)26-24-45)68(101)83-53(69(102)89-59)29-44-18-12-11-13-19-44/h11-15,18-21,23-26,34-35,39-43,50,52-59,62-64,80,93-94H,9-10,16-17,22,27-33,36-38,77H2,1-8H3,(H,78,81)(H,79,99)(H,82,103)(H,83,101)(H,84,105)(H,85,100)(H,86,106)(H,87,107)(H,88,98)(H,89,102)(H,90,95)(H,91,104)(H,92,108)(H,96,97)(H,109,110)/t42-,43-,50-,52-,53+,54-,55-,56-,57-,58-,59+,62+,63-,64-/m0/s1

>  <InChI Key>
DOBUMMJIGJNUMP-ANRTWLEFSA-N

