
 CHEMBL524649

325327  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL524649

>  <PubChem CID>
25193413

>  <Formula>
C101H163N31O28S2

>  <Molecular Weight>
2323.724000

>  <IUPAC Name>


>  <XlogP>
-11.5

>  <Hydrogen Bond Donors>
37

>  <Hydrogen Bond Acceptors>
36

>  <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(CSCC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC3=CC=CC=C3)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](CSCC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C101H163N31O28S2/c1-54(2)79(131-95(155)74(53-162-52-60-28-14-9-15-29-60)129-93(153)71(46-76(107)139)126-86(146)66(34-23-42-113-101(110)111)122-91(151)69(124-83(143)61(105)49-133)44-58-24-10-7-11-25-58)96(156)114-48-78(141)130-80(56(4)136)97(157)115-47-77(140)117-68(37-43-161-6)89(149)119-63(31-17-20-39-103)85(145)120-64(32-18-21-40-104)90(150)132-81(57(5)137)98(158)127-72(50-134)94(154)125-70(45-59-26-12-8-13-27-59)92(152)123-67(35-36-75(106)138)88(148)121-65(33-22-41-112-100(108)109)84(144)116-55(3)82(142)118-62(30-16-19-38-102)87(147)128-73(51-135)99(159)160/h7-15,24-29,54-57,61-74,79-81,133-137H,16-23,30-53,102-105H2,1-6H3,(H2,106,138)(H2,107,139)(H,114,156)(H,115,157)(H,116,144)(H,117,140)(H,118,142)(H,119,149)(H,120,145)(H,121,148)(H,122,151)(H,123,152)(H,124,143)(H,125,154)(H,126,146)(H,127,158)(H,128,147)(H,129,153)(H,130,141)(H,131,155)(H,132,150)(H,159,160)(H4,108,109,112)(H4,110,111,113)/t55-,56+,57+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,79-,80-,81-/m0/s1

>  <InChI Key>
BEFDPXRZQRIUBK-VAECNPTQSA-N

