
 BDBM50413780

306307  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50413780

>  <PubChem CID>
91900462

>  <Formula>
C93H156N30O26S

>  <Molecular Weight>
2142.515000

>  <IUPAC Name>


>  <XlogP>
-11.8

>  <Hydrogen Bond Donors>
33

>  <Hydrogen Bond Acceptors>
33

>  <Canonical SMILES>
CCCC(C(=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(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)N

>  <Isomeric SMILES>
CCC[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)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](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)N

>  <InChI Std. ID>
InChI=1S/C93H156N30O26S/c1-8-23-56(110-86(143)66(44-69(99)129)119-79(136)60(32-22-40-105-93(102)103)114-84(141)64(117-76(133)55(97)47-124)42-53-24-11-9-12-25-53)82(139)122-72(49(2)3)88(145)106-46-71(131)121-73(51(5)126)89(146)107-45-70(130)109-62(35-41-150-7)81(138)111-57(28-15-18-36-94)78(135)112-58(29-16-19-37-95)83(140)123-74(52(6)127)90(147)120-67(48-125)87(144)118-65(43-54-26-13-10-14-27-54)85(142)115-61(33-34-68(98)128)80(137)113-59(31-21-39-104-92(100)101)77(134)108-50(4)75(132)116-63(91(148)149)30-17-20-38-96/h9-14,24-27,49-52,55-67,72-74,124-127H,8,15-23,28-48,94-97H2,1-7H3,(H2,98,128)(H2,99,129)(H,106,145)(H,107,146)(H,108,134)(H,109,130)(H,110,143)(H,111,138)(H,112,135)(H,113,137)(H,114,141)(H,115,142)(H,116,132)(H,117,133)(H,118,144)(H,119,136)(H,120,147)(H,121,131)(H,122,139)(H,123,140)(H,148,149)(H4,100,101,104)(H4,102,103,105)/t50-,51+,52+,55-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-,74-/m0/s1

>  <InChI Key>
JYQKASJBFSTGSJ-WSELWOMSSA-N

