
 CHEMBL413944

258259  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL413944

>  <PubChem CID>
44388472

>  <Formula>
C79H129FN28O21

>  <Molecular Weight>
1826.074000

>  <IUPAC Name>


>  <XlogP>
-9.2

>  <Hydrogen Bond Donors>
28

>  <Hydrogen Bond Acceptors>
27

>  <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(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CC1=CC=C(C=C1)F)NC(=O)CNC(=O)CNC(=O)CNCC2=CC=CC=C2

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(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](CCCN=C(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=C(C=C1)F)NC(=O)CNC(=O)CNC(=O)CNCC2=CC=CC=C2)O

>  <InChI Std. ID>
InChI=1S/C79H129FN28O21/c1-41(2)32-54(73(125)97-44(5)68(120)105-56(34-59(84)112)74(126)100-49(65(85)117)26-27-58(83)111)106-71(123)50(18-10-12-28-81)103-70(122)53(21-15-31-92-79(88)89)102-67(119)43(4)98-76(128)57(40-109)107-72(124)51(19-11-13-29-82)104-69(121)52(20-14-30-91-78(86)87)101-66(118)42(3)96-62(115)39-95-77(129)64(45(6)110)108-75(127)55(33-46-22-24-48(80)25-23-46)99-63(116)38-94-61(114)37-93-60(113)36-90-35-47-16-8-7-9-17-47/h7-9,16-17,22-25,41-45,49-57,64,90,109-110H,10-15,18-21,26-40,81-82H2,1-6H3,(H2,83,111)(H2,84,112)(H2,85,117)(H,93,113)(H,94,114)(H,95,129)(H,96,115)(H,97,125)(H,98,128)(H,99,116)(H,100,126)(H,101,118)(H,102,119)(H,103,122)(H,104,121)(H,105,120)(H,106,123)(H,107,124)(H,108,127)(H4,86,87,91)(H4,88,89,92)/t42-,43-,44-,45+,49-,50-,51-,52-,53-,54-,55-,56-,57-,64-/m0/s1

>  <InChI Key>
WDYPXARJCWSHOK-VCHJKMGOSA-N

