
 CHEMBL436829

318320  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL436829

>  <PubChem CID>
24778198

>  <Formula>
C99H159N31O28S

>  <Molecular Weight>
2263.610000

>  <IUPAC Name>


>  <XlogP>
-12.2

>  <Hydrogen Bond Donors>
37

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

>  <InChI Std. ID>
InChI=1S/C99H159N31O28S/c1-52(2)77(127-74(139)47-112-83(143)68(45-72(105)137)124-86(146)64(34-23-42-111-99(108)109)122-96(156)80(130-82(142)59(103)49-131)76(57-26-12-8-13-27-57)58-28-14-9-15-29-58)93(153)113-48-75(140)128-78(54(4)134)94(154)114-46-73(138)116-66(37-43-159-6)89(149)118-61(31-17-20-39-101)85(145)119-62(32-18-21-40-102)90(150)129-79(55(5)135)95(155)125-69(50-132)92(152)123-67(44-56-24-10-7-11-25-56)91(151)121-65(35-36-71(104)136)88(148)120-63(33-22-41-110-98(106)107)84(144)115-53(3)81(141)117-60(30-16-19-38-100)87(147)126-70(51-133)97(157)158/h7-15,24-29,52-55,59-70,76-80,131-135H,16-23,30-51,100-103H2,1-6H3,(H2,104,136)(H2,105,137)(H,112,143)(H,113,153)(H,114,154)(H,115,144)(H,116,138)(H,117,141)(H,118,149)(H,119,145)(H,120,148)(H,121,151)(H,122,156)(H,123,152)(H,124,146)(H,125,155)(H,126,147)(H,127,139)(H,128,140)(H,129,150)(H,130,142)(H,157,158)(H4,106,107,110)(H4,108,109,111)/t53-,54+,55+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,77-,78-,79-,80-/m0/s1

>  <InChI Key>
JAIIXLQDUJOEMS-ZUYBFJKDSA-N

