
 CHEMBL510673

300301  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL510673

>  <PubChem CID>
44580130

>  <Formula>
C91H151N29O28S

>  <Molecular Weight>
2131.444000

>  <IUPAC Name>


>  <XlogP>
-13.8

>  <Hydrogen Bond Donors>
35

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

>  <InChI Std. ID>
InChI=1S/C91H151N29O28S/c1-47(2)71(118-69(129)42-102-76(133)63(40-67(98)127)115-81(138)59(30-35-95)112-84(141)61(113-75(132)53(96)44-121)38-51-20-9-7-10-21-51)87(144)103-43-70(130)119-72(49(4)124)88(145)104-41-68(128)106-60(31-37-149-6)82(139)108-55(25-14-17-33-93)78(135)109-56(26-15-18-34-94)83(140)120-73(50(5)125)89(146)116-64(45-122)86(143)114-62(39-52-22-11-8-12-23-52)85(142)111-58(28-29-66(97)126)80(137)110-57(27-19-36-101-91(99)100)77(134)105-48(3)74(131)107-54(24-13-16-32-92)79(136)117-65(46-123)90(147)148/h7-12,20-23,47-50,53-65,71-73,121-125H,13-19,24-46,92-96H2,1-6H3,(H2,97,126)(H2,98,127)(H,102,133)(H,103,144)(H,104,145)(H,105,134)(H,106,128)(H,107,131)(H,108,139)(H,109,135)(H,110,137)(H,111,142)(H,112,141)(H,113,132)(H,114,143)(H,115,138)(H,116,146)(H,117,136)(H,118,129)(H,119,130)(H,120,140)(H,147,148)(H4,99,100,101)/t48-,49+,50+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,71-,72-,73-/m0/s1

>  <InChI Key>
BFLOSQNJEKTLLF-VXZFMANQSA-N

