
 CHEMBL251926

302302  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL251926

>  <PubChem CID>
24778075

>  <Formula>
C88H152N32O29S

>  <Molecular Weight>
2154.439000

>  <IUPAC Name>


>  <XlogP>
-16.8

>  <Hydrogen Bond Donors>
38

>  <Hydrogen Bond Acceptors>
36

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

>  <InChI Std. ID>
InChI=1S/C88H152N32O29S/c1-43(2)67(118-65(130)38-102-72(134)57(35-62(94)127)115-75(137)53(24-17-32-101-88(98)99)111-81(143)58(36-63(95)128)113-71(133)48(92)40-121)83(145)103-39-66(131)119-68(45(4)124)84(146)104-37-64(129)106-55(27-33-150-6)78(140)108-50(21-11-14-29-90)74(136)109-51(22-12-15-30-91)79(141)120-69(46(5)125)85(147)116-59(41-122)82(144)114-56(34-47-18-8-7-9-19-47)80(142)112-54(25-26-61(93)126)77(139)110-52(23-16-31-100-87(96)97)73(135)105-44(3)70(132)107-49(20-10-13-28-89)76(138)117-60(42-123)86(148)149/h7-9,18-19,43-46,48-60,67-69,121-125H,10-17,20-42,89-92H2,1-6H3,(H2,93,126)(H2,94,127)(H2,95,128)(H,102,134)(H,103,145)(H,104,146)(H,105,135)(H,106,129)(H,107,132)(H,108,140)(H,109,136)(H,110,139)(H,111,143)(H,112,142)(H,113,133)(H,114,144)(H,115,137)(H,116,147)(H,117,138)(H,118,130)(H,119,131)(H,120,141)(H,148,149)(H4,96,97,100)(H4,98,99,101)/t44-,45+,46+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,67-,68-,69-/m0/s1

>  <InChI Key>
NMGQADMCGUJJBE-QHPAOQFDSA-N

