
 BDBM50388997

280284  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50388997

>  <PubChem CID>
91929763

>  <Formula>
C90H140N30O20

>  <Molecular Weight>
1962.300000

>  <IUPAC Name>


>  <XlogP>
-6.1

>  <Hydrogen Bond Donors>
30

>  <Hydrogen Bond Acceptors>
25

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C90H140N30O20/c1-46(2)37-65(75(128)106-44-71(125)110-66(38-47(3)4)80(133)108-48(5)73(126)115-64(86(139)140)27-18-36-103-90(98)99)116-78(131)60(23-13-14-32-91)113-84(137)70(45-121)119-74(127)49(6)107-76(129)61(24-15-33-100-87(92)93)112-81(134)67(39-52-28-30-55(124)31-29-52)117-79(132)62(25-16-34-101-88(94)95)111-77(130)63(26-17-35-102-89(96)97)114-85(138)72(50(7)122)120-83(136)69(41-54-43-105-59-22-12-10-20-57(54)59)118-82(135)68(109-51(8)123)40-53-42-104-58-21-11-9-19-56(53)58/h9-12,19-22,28-31,42-43,46-50,60-70,72,104-105,121-122,124H,13-18,23-27,32-41,44-45,91H2,1-8H3,(H,106,128)(H,107,129)(H,108,133)(H,109,123)(H,110,125)(H,111,130)(H,112,134)(H,113,137)(H,114,138)(H,115,126)(H,116,131)(H,117,132)(H,118,135)(H,119,127)(H,120,136)(H,139,140)(H4,92,93,100)(H4,94,95,101)(H4,96,97,102)(H4,98,99,103)/t48-,49-,50+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,72-/m0/s1

>  <InChI Key>
KDNMXQOTQCQYES-GFJFKKAYSA-N

