
 CHEMBL525797

325328  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL525797

>  <PubChem CID>
25193418

>  <Formula>
C102H162N32O28S

>  <Molecular Weight>
2316.674000

>  <IUPAC Name>


>  <XlogP>
-11.5

>  <Hydrogen Bond Donors>
38

>  <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(CC2=CNC3=CC=CC=C32)NC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CC=CC=C4)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](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C102H162N32O28S/c1-53(2)80(133-95(156)72(45-59-47-115-62-28-14-13-27-60(59)62)128-94(155)73(46-77(108)141)129-87(148)67(33-22-41-114-102(111)112)124-92(153)70(126-84(145)61(106)50-135)43-57-23-9-7-10-24-57)97(158)116-49-79(143)132-81(55(4)138)98(159)117-48-78(142)119-69(36-42-163-6)90(151)121-64(30-16-19-38-104)86(147)122-65(31-17-20-39-105)91(152)134-82(56(5)139)99(160)130-74(51-136)96(157)127-71(44-58-25-11-8-12-26-58)93(154)125-68(34-35-76(107)140)89(150)123-66(32-21-40-113-101(109)110)85(146)118-54(3)83(144)120-63(29-15-18-37-103)88(149)131-75(52-137)100(161)162/h7-14,23-28,47,53-56,61,63-75,80-82,115,135-139H,15-22,29-46,48-52,103-106H2,1-6H3,(H2,107,140)(H2,108,141)(H,116,158)(H,117,159)(H,118,146)(H,119,142)(H,120,144)(H,121,151)(H,122,147)(H,123,150)(H,124,153)(H,125,154)(H,126,145)(H,127,157)(H,128,155)(H,129,148)(H,130,160)(H,131,149)(H,132,143)(H,133,156)(H,134,152)(H,161,162)(H4,109,110,113)(H4,111,112,114)/t54-,55+,56+,61-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72+,73-,74-,75-,80-,81-,82-/m0/s1

>  <InChI Key>
QMRXQUWVHKPRCR-RYLNTDQLSA-N

