
 CHEMBL524654

314315  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL524654

>  <PubChem CID>
44580135

>  <Formula>
C95H159N31O28S

>  <Molecular Weight>
2215.566000

>  <IUPAC Name>


>  <XlogP>
-13.1

>  <Hydrogen Bond Donors>
36

>  <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(C)C)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)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C95H159N31O28S/c1-50(2)74(123-72(135)45-107-79(139)66(43-70(101)133)120-82(142)61(31-22-39-106-95(104)126(6)7)116-87(147)64(118-78(138)56(99)47-127)41-54-23-11-9-12-24-54)90(150)108-46-73(136)124-75(52(4)130)91(151)109-44-71(134)111-63(34-40-155-8)85(145)113-58(28-16-19-36-97)81(141)114-59(29-17-20-37-98)86(146)125-76(53(5)131)92(152)121-67(48-128)89(149)119-65(42-55-25-13-10-14-26-55)88(148)117-62(32-33-69(100)132)84(144)115-60(30-21-38-105-94(102)103)80(140)110-51(3)77(137)112-57(27-15-18-35-96)83(143)122-68(49-129)93(153)154/h9-14,23-26,50-53,56-68,74-76,127-131H,15-22,27-49,96-99H2,1-8H3,(H2,100,132)(H2,101,133)(H2,104,106)(H,107,139)(H,108,150)(H,109,151)(H,110,140)(H,111,134)(H,112,137)(H,113,145)(H,114,141)(H,115,144)(H,116,147)(H,117,148)(H,118,138)(H,119,149)(H,120,142)(H,121,152)(H,122,143)(H,123,135)(H,124,136)(H,125,146)(H,153,154)(H4,102,103,105)/t51-,52+,53+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-,75-,76-/m0/s1

>  <InChI Key>
OJQXOVWOOKRXTC-XGYQTWCRSA-N

