
 BDBM50413778

312313  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50413778

>  <PubChem CID>
91900460

>  <Formula>
C95H160N30O26S

>  <Molecular Weight>
2170.569000

>  <IUPAC Name>


>  <XlogP>
-11.0

>  <Hydrogen Bond Donors>
33

>  <Hydrogen Bond Acceptors>
33

>  <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(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC(C)(C)C)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>
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](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)(C)C)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)O

>  <InChI Std. ID>
InChI=1S/C95H160N30O26S/c1-50(2)73(124-87(145)67(45-95(6,7)8)121-86(144)66(44-70(101)131)120-80(138)60(32-23-40-107-94(104)105)115-84(142)64(118-77(135)56(99)48-126)42-54-24-12-10-13-25-54)89(147)108-47-72(133)123-74(52(4)128)90(148)109-46-71(132)111-62(35-41-152-9)82(140)112-57(28-16-19-36-96)79(137)113-58(29-17-20-37-97)83(141)125-75(53(5)129)91(149)122-68(49-127)88(146)119-65(43-55-26-14-11-15-27-55)85(143)116-61(33-34-69(100)130)81(139)114-59(31-22-39-106-93(102)103)78(136)110-51(3)76(134)117-63(92(150)151)30-18-21-38-98/h10-15,24-27,50-53,56-68,73-75,126-129H,16-23,28-49,96-99H2,1-9H3,(H2,100,130)(H2,101,131)(H,108,147)(H,109,148)(H,110,136)(H,111,132)(H,112,140)(H,113,137)(H,114,139)(H,115,142)(H,116,143)(H,117,134)(H,118,135)(H,119,146)(H,120,138)(H,121,144)(H,122,149)(H,123,133)(H,124,145)(H,125,141)(H,150,151)(H4,102,103,106)(H4,104,105,107)/t51-,52+,53+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67+,68-,73-,74-,75-/m0/s1

>  <InChI Key>
CDXYNYYVYVUBGN-SVHLWNKKSA-N

