
 CID 49799040

257261  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CID 49799040

>  <PubChem CID>
49799040

>  <Formula>
C86H128N22O21

>  <Molecular Weight>
1806.103000

>  <IUPAC Name>


>  <XlogP>
-4.5

>  <Hydrogen Bond Donors>
26

>  <Hydrogen Bond Acceptors>
24

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CC4=CNC5=CC=CC=C54)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)N

>  <InChI Std. ID>
InChI=1S/C86H128N22O21/c1-12-43(5)67(82(125)103-63(85(128)129)38-52-41-94-57-29-20-18-27-54(52)57)105-73(116)47(9)96-78(121)62(39-64(89)111)102-81(124)68(44(6)13-2)106-84(127)70(49(11)110)107-77(120)59(31-23-35-92-86(90)91)99-76(119)58(30-21-22-34-87)98-71(114)45(7)95-75(118)60(32-33-65(112)113)100-79(122)61(36-50-24-15-14-16-25-50)101-72(115)46(8)97-83(126)69(48(10)109)108-80(123)66(42(3)4)104-74(117)55(88)37-51-40-93-56-28-19-17-26-53(51)56/h14-20,24-29,40-49,55,58-63,66-70,93-94,109-110H,12-13,21-23,30-39,87-88H2,1-11H3,(H2,89,111)(H,95,118)(H,96,121)(H,97,126)(H,98,114)(H,99,119)(H,100,122)(H,101,115)(H,102,124)(H,103,125)(H,104,117)(H,105,116)(H,106,127)(H,107,120)(H,108,123)(H,112,113)(H,128,129)(H4,90,91,92)/t43-,44-,45-,46-,47-,48+,49+,55-,58-,59-,60-,61-,62-,63-,66-,67-,68-,69-,70-/m0/s1

>  <InChI Key>
JFIZDHNOWAMQCK-USYCUCTRSA-N

