
 CHEMBL394775

259261  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL394775

>  <PubChem CID>
44430585

>  <Formula>
C80H130N28O21

>  <Molecular Weight>
1820.095000

>  <IUPAC Name>


>  <XlogP>
-8.6

>  <Hydrogen Bond Donors>
30

>  <Hydrogen Bond Acceptors>
26

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C1(CC1)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=CC=C3)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)NC1(CC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)N)O

>  <InChI Std. ID>
InChI=1S/C80H130N28O21/c1-42(2)34-54(72(124)96-44(4)66(118)103-56(37-59(85)112)73(125)99-49(64(86)116)26-27-58(84)111)104-69(121)50(22-12-14-30-81)101-68(120)52(24-16-32-91-78(87)88)100-65(117)43(3)97-75(127)57(41-109)105-70(122)51(23-13-15-31-82)102-71(123)53(25-17-33-92-79(89)90)106-77(129)80(28-29-80)108-62(115)40-95-76(128)63(45(5)110)107-74(126)55(36-47-20-10-7-11-21-47)98-61(114)39-93-60(113)38-94-67(119)48(83)35-46-18-8-6-9-19-46/h6-11,18-21,42-45,48-57,63,109-110H,12-17,22-41,81-83H2,1-5H3,(H2,84,111)(H2,85,112)(H2,86,116)(H,93,113)(H,94,119)(H,95,128)(H,96,124)(H,97,127)(H,98,114)(H,99,125)(H,100,117)(H,101,120)(H,102,123)(H,103,118)(H,104,121)(H,105,122)(H,106,129)(H,107,126)(H,108,115)(H4,87,88,91)(H4,89,90,92)/t43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1

>  <InChI Key>
DJRWAFHLOLGXHH-GILZCFBMSA-N

