
 CHEMBL438115

311312  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL438115

>  <PubChem CID>
44427693

>  <Formula>
C94H157N31O28S

>  <Molecular Weight>
2201.539000

>  <IUPAC Name>


>  <XlogP>
-13.2

>  <Hydrogen Bond Donors>
37

>  <Hydrogen Bond Acceptors>
35

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

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

>  <InChI Std. ID>
InChI=1S/C94H157N31O28S/c1-48(2)72(124-76(136)50(4)110-85(145)65(42-69(100)132)120-80(140)60(30-21-38-106-94(103)104)116-86(146)63(118-77(137)55(98)45-126)40-53-22-10-8-11-23-53)89(149)107-44-71(134)123-73(51(5)129)90(150)108-43-70(133)111-62(33-39-154-7)83(143)113-57(27-15-18-35-96)79(139)114-58(28-16-19-36-97)84(144)125-74(52(6)130)91(151)121-66(46-127)88(148)119-64(41-54-24-12-9-13-25-54)87(147)117-61(31-32-68(99)131)82(142)115-59(29-20-37-105-93(101)102)78(138)109-49(3)75(135)112-56(26-14-17-34-95)81(141)122-67(47-128)92(152)153/h8-13,22-25,48-52,55-67,72-74,126-130H,14-21,26-47,95-98H2,1-7H3,(H2,99,131)(H2,100,132)(H,107,149)(H,108,150)(H,109,138)(H,110,145)(H,111,133)(H,112,135)(H,113,143)(H,114,139)(H,115,142)(H,116,146)(H,117,147)(H,118,137)(H,119,148)(H,120,140)(H,121,151)(H,122,141)(H,123,134)(H,124,136)(H,125,144)(H,152,153)(H4,101,102,105)(H4,103,104,106)/t49-,50-,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-,74-/m0/s1

>  <InChI Key>
MEZZZJWZYULIIE-BRYIGPOFSA-N

