
 CHEMBL233069

261262  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL233069

>  <PubChem CID>
44430584

>  <Formula>
C80H132N28O21

>  <Molecular Weight>
1822.111000

>  <IUPAC Name>


>  <XlogP>
-8.4

>  <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)(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NC(C)(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](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O

>  <InChI Std. ID>
InChI=1S/C80H132N28O21/c1-42(2)34-54(72(124)97-44(4)66(118)103-56(37-59(85)112)73(125)99-49(64(86)116)28-29-58(84)111)104-69(121)50(24-14-16-30-81)102-71(123)53(27-19-33-92-79(89)90)106-77(129)80(6,7)108-75(127)57(41-109)105-70(122)51(25-15-17-31-82)101-68(120)52(26-18-32-91-78(87)88)100-65(117)43(3)96-61(114)40-95-76(128)63(45(5)110)107-74(126)55(36-47-22-12-9-13-23-47)98-62(115)39-93-60(113)38-94-67(119)48(83)35-46-20-10-8-11-21-46/h8-13,20-23,42-45,48-57,63,109-110H,14-19,24-41,81-83H2,1-7H3,(H2,84,111)(H2,85,112)(H2,86,116)(H,93,113)(H,94,119)(H,95,128)(H,96,114)(H,97,124)(H,98,115)(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,108,127)(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>
QCUMOZWWSNJIHH-GILZCFBMSA-N

