
 CHEMBL427699

264265  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL427699

>  <PubChem CID>
44430605

>  <Formula>
C81H134N28O21

>  <Molecular Weight>
1836.138000

>  <IUPAC Name>


>  <XlogP>
-7.9

>  <Hydrogen Bond Donors>
30

>  <Hydrogen Bond Acceptors>
26

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

>  <InChI Std. ID>
InChI=1S/C81H134N28O21/c1-8-81(7,78(130)107-54(28-20-34-93-80(90)91)72(124)103-51(25-15-17-31-82)70(122)105-55(35-43(2)3)73(125)98-45(5)67(119)104-57(38-60(86)113)74(126)100-50(65(87)117)29-30-59(85)112)109-76(128)58(42-110)106-71(123)52(26-16-18-32-83)102-69(121)53(27-19-33-92-79(88)89)101-66(118)44(4)97-62(115)41-96-77(129)64(46(6)111)108-75(127)56(37-48-23-13-10-14-24-48)99-63(116)40-94-61(114)39-95-68(120)49(84)36-47-21-11-9-12-22-47/h9-14,21-24,43-46,49-58,64,110-111H,8,15-20,25-42,82-84H2,1-7H3,(H2,85,112)(H2,86,113)(H2,87,117)(H,94,114)(H,95,120)(H,96,129)(H,97,115)(H,98,125)(H,99,116)(H,100,126)(H,101,118)(H,102,121)(H,103,124)(H,104,119)(H,105,122)(H,106,123)(H,107,130)(H,108,127)(H,109,128)(H4,88,89,92)(H4,90,91,93)/t44-,45-,46+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-,81?/m0/s1

>  <InChI Key>
NTAIBVLHBFVHOS-FMZJDQQBSA-N

