
 CHEMBL268436

307307  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL268436

>  <PubChem CID>
24778073

>  <Formula>
C90H157N31O28S

>  <Molecular Weight>
2153.495000

>  <IUPAC Name>


>  <XlogP>
-13.9

>  <Hydrogen Bond Donors>
37

>  <Hydrogen Bond Acceptors>
35

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)NCC(=O)NC(C(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)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(C)C)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C90H157N31O28S/c1-45(2)36-59(114-73(133)51(94)42-122)82(142)112-56(26-19-34-102-90(99)100)77(137)116-61(38-65(96)128)74(134)103-40-67(130)119-69(46(3)4)85(145)104-41-68(131)120-70(48(6)125)86(146)105-39-66(129)107-58(29-35-150-8)80(140)109-53(23-13-16-31-92)76(136)110-54(24-14-17-32-93)81(141)121-71(49(7)126)87(147)117-62(43-123)84(144)115-60(37-50-20-10-9-11-21-50)83(143)113-57(27-28-64(95)127)79(139)111-55(25-18-33-101-89(97)98)75(135)106-47(5)72(132)108-52(22-12-15-30-91)78(138)118-63(44-124)88(148)149/h9-11,20-21,45-49,51-63,69-71,122-126H,12-19,22-44,91-94H2,1-8H3,(H2,95,127)(H2,96,128)(H,103,134)(H,104,145)(H,105,146)(H,106,135)(H,107,129)(H,108,132)(H,109,140)(H,110,136)(H,111,139)(H,112,142)(H,113,143)(H,114,133)(H,115,144)(H,116,137)(H,117,147)(H,118,138)(H,119,130)(H,120,131)(H,121,141)(H,148,149)(H4,97,98,101)(H4,99,100,102)/t47-,48+,49+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,69-,70-,71-/m0/s1

>  <InChI Key>
BCVABOBLJBGOJB-GNRICNFPSA-N

