
 CHEMBL427638

309311  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL427638

>  <PubChem CID>
24778212

>  <Formula>
C94H155N31O28S

>  <Molecular Weight>
2199.523000

>  <IUPAC Name>


>  <XlogP>
-13.9

>  <Hydrogen Bond Donors>
36

>  <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)CNC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C2CC3=CC=CC=C3CN2C(=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)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CC3=CC=CC=C3CN2C(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C94H155N31O28S/c1-48(2)73(122-71(134)42-107-77(137)64(40-69(100)132)119-80(140)60(28-19-36-106-94(103)104)117-87(147)67-39-53-22-10-11-23-54(53)44-125(67)91(151)55(98)45-126)88(148)108-43-72(135)123-74(50(4)129)89(149)109-41-70(133)111-62(31-37-154-6)83(143)113-57(25-13-16-33-96)79(139)114-58(26-14-17-34-97)84(144)124-75(51(5)130)90(150)120-65(46-127)86(146)118-63(38-52-20-8-7-9-21-52)85(145)116-61(29-30-68(99)131)82(142)115-59(27-18-35-105-93(101)102)78(138)110-49(3)76(136)112-56(24-12-15-32-95)81(141)121-66(47-128)92(152)153/h7-11,20-23,48-51,55-67,73-75,126-130H,12-19,24-47,95-98H2,1-6H3,(H2,99,131)(H2,100,132)(H,107,137)(H,108,148)(H,109,149)(H,110,138)(H,111,133)(H,112,136)(H,113,143)(H,114,139)(H,115,142)(H,116,145)(H,117,147)(H,118,146)(H,119,140)(H,120,150)(H,121,141)(H,122,134)(H,123,135)(H,124,144)(H,152,153)(H4,101,102,105)(H4,103,104,106)/t49-,50+,51+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-/m0/s1

>  <InChI Key>
VMPMAZCMQAZHHS-VOFJOIQMSA-N

