
 CHEMBL507041

324325  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL507041

>  <PubChem CID>
25193422

>  <Formula>
C98H165N31O28S2

>  <Molecular Weight>
2289.707000

>  <IUPAC Name>


>  <XlogP>
-12.0

>  <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(CSC(C)(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](CSC(C)(C)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/C98H165N31O28S2/c1-51(2)75(128-91(152)70(50-159-98(6,7)8)126-89(150)67(44-72(104)136)123-82(143)62(32-23-40-110-97(107)108)119-87(148)65(121-79(140)57(102)47-130)42-55-24-12-10-13-25-55)92(153)111-46-74(138)127-76(53(4)133)93(154)112-45-73(137)114-64(35-41-158-9)85(146)116-59(29-17-20-37-100)81(142)117-60(30-18-21-38-101)86(147)129-77(54(5)134)94(155)124-68(48-131)90(151)122-66(43-56-26-14-11-15-27-56)88(149)120-63(33-34-71(103)135)84(145)118-61(31-22-39-109-96(105)106)80(141)113-52(3)78(139)115-58(28-16-19-36-99)83(144)125-69(49-132)95(156)157/h10-15,24-27,51-54,57-70,75-77,130-134H,16-23,28-50,99-102H2,1-9H3,(H2,103,135)(H2,104,136)(H,111,153)(H,112,154)(H,113,141)(H,114,137)(H,115,139)(H,116,146)(H,117,142)(H,118,145)(H,119,148)(H,120,149)(H,121,140)(H,122,151)(H,123,143)(H,124,155)(H,125,144)(H,126,150)(H,127,138)(H,128,152)(H,129,147)(H,156,157)(H4,105,106,109)(H4,107,108,110)/t52-,53+,54+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70+,75-,76-,77-/m0/s1

>  <InChI Key>
BIVFACFJSTVPAA-MCQUDWIJSA-N

