
 CHEMBL268394

268270  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL268394

>  <PubChem CID>
44430601

>  <Formula>
C83H136N28O21

>  <Molecular Weight>
1862.176000

>  <IUPAC Name>


>  <XlogP>
-6.8

>  <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)C1(CCCCC1)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(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)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)NC1(CCCCC1)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/C83H136N28O21/c1-45(2)37-57(75(127)100-47(4)69(121)106-59(40-62(88)115)76(128)102-52(67(89)119)29-30-61(87)114)107-72(124)53(25-13-17-33-84)105-74(126)56(28-20-36-95-82(92)93)109-80(132)83(31-15-8-16-32-83)111-78(130)60(44-112)108-73(125)54(26-14-18-34-85)104-71(123)55(27-19-35-94-81(90)91)103-68(120)46(3)99-64(117)43-98-79(131)66(48(5)113)110-77(129)58(39-50-23-11-7-12-24-50)101-65(118)42-96-63(116)41-97-70(122)51(86)38-49-21-9-6-10-22-49/h6-7,9-12,21-24,45-48,51-60,66,112-113H,8,13-20,25-44,84-86H2,1-5H3,(H2,87,114)(H2,88,115)(H2,89,119)(H,96,116)(H,97,122)(H,98,131)(H,99,117)(H,100,127)(H,101,118)(H,102,128)(H,103,120)(H,104,123)(H,105,126)(H,106,121)(H,107,124)(H,108,125)(H,109,132)(H,110,129)(H,111,130)(H4,90,91,94)(H4,92,93,95)/t46-,47-,48+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,66-/m0/s1

>  <InChI Key>
PLVRUSGFIVZDKO-HJVWBCFUSA-N

