
 CHEMBL447434

307308  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL447434

>  <PubChem CID>
44580132

>  <Formula>
C93H154N30O29S

>  <Molecular Weight>
2188.496000

>  <IUPAC Name>


>  <XlogP>
-13.7

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

>  <InChI Std. ID>
InChI=1S/C93H154N30O29S/c1-48(2)72(121-70(132)43-105-77(136)64(41-68(99)130)118-80(139)59(29-20-37-104-93(102)152)114-85(144)62(116-76(135)54(97)45-124)39-52-21-9-7-10-22-52)88(147)106-44-71(133)122-73(50(4)127)89(148)107-42-69(131)109-61(32-38-153-6)83(142)111-56(26-14-17-34-95)79(138)112-57(27-15-18-35-96)84(143)123-74(51(5)128)90(149)119-65(46-125)87(146)117-63(40-53-23-11-8-12-24-53)86(145)115-60(30-31-67(98)129)82(141)113-58(28-19-36-103-92(100)101)78(137)108-49(3)75(134)110-55(25-13-16-33-94)81(140)120-66(47-126)91(150)151/h7-12,21-24,48-51,54-66,72-74,124-128H,13-20,25-47,94-97H2,1-6H3,(H2,98,129)(H2,99,130)(H,105,136)(H,106,147)(H,107,148)(H,108,137)(H,109,131)(H,110,134)(H,111,142)(H,112,138)(H,113,141)(H,114,144)(H,115,145)(H,116,135)(H,117,146)(H,118,139)(H,119,149)(H,120,140)(H,121,132)(H,122,133)(H,123,143)(H,150,151)(H4,100,101,103)(H3,102,104,152)/t49-,50+,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-/m0/s1

>  <InChI Key>
GPVYDPRRLPHLPI-XJEBPGRNSA-N

