
 CHEMBL526895

316318  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL526895

>  <PubChem CID>
44583406

>  <Formula>
C97H162N30O26S

>  <Molecular Weight>
2196.607000

>  <IUPAC Name>


>  <XlogP>
-9.2

>  <Hydrogen Bond Donors>
35

>  <Hydrogen Bond Acceptors>
33

>  <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)O)NC(=O)C(CC2CCCCC2)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)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC2CCCCC2)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/C97H162N30O26S/c1-52(2)76(126-90(147)69(46-58-28-14-9-15-29-58)121-89(146)70(47-73(103)133)123-83(140)63(34-23-42-109-97(106)107)117-87(144)67(120-80(137)59(101)50-128)44-56-24-10-7-11-25-56)92(149)110-49-75(135)125-77(54(4)130)93(150)111-48-74(134)113-65(37-43-154-6)85(142)114-60(30-16-19-38-98)82(139)115-61(31-17-20-39-99)86(143)127-78(55(5)131)94(151)124-71(51-129)91(148)122-68(45-57-26-12-8-13-27-57)88(145)118-64(35-36-72(102)132)84(141)116-62(33-22-41-108-96(104)105)81(138)112-53(3)79(136)119-66(95(152)153)32-18-21-40-100/h7-8,10-13,24-27,52-55,58-71,76-78,128-131H,9,14-23,28-51,98-101H2,1-6H3,(H2,102,132)(H2,103,133)(H,110,149)(H,111,150)(H,112,138)(H,113,134)(H,114,142)(H,115,139)(H,116,141)(H,117,144)(H,118,145)(H,119,136)(H,120,137)(H,121,146)(H,122,148)(H,123,140)(H,124,151)(H,125,135)(H,126,147)(H,127,143)(H,152,153)(H4,104,105,108)(H4,106,107,109)/t53-,54+,55+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70-,71-,76-,77-,78-/m0/s1

>  <InChI Key>
NVXSFSAWUZODTF-BVKFPJRNSA-N

