
 BDBM50389005

289294  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50389005

>  <PubChem CID>
91929771

>  <Formula>
C94H143N31O21

>  <Molecular Weight>
2043.374000

>  <IUPAC Name>


>  <XlogP>
-6.0

>  <Hydrogen Bond Donors>
31

>  <Hydrogen Bond Acceptors>
26

>  <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(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)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](CCCN=C(N)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C94H143N31O21/c1-47(2)37-67(78(133)111-46-73(129)114-68(38-48(3)4)83(138)112-49(5)77(132)119-66(90(145)146)31-20-36-107-94(102)103)120-80(135)62(27-15-16-32-95)116-86(141)72(42-74(130)131)123-89(144)76(51(7)127)124-82(137)65(30-19-35-106-93(100)101)117-85(140)70(40-54-44-109-60-25-13-10-22-57(54)60)121-81(136)63(28-17-33-104-91(96)97)115-79(134)64(29-18-34-105-92(98)99)118-88(143)75(50(6)126)125-87(142)71(41-55-45-110-61-26-14-11-23-58(55)61)122-84(139)69(113-52(8)128)39-53-43-108-59-24-12-9-21-56(53)59/h9-14,21-26,43-45,47-51,62-72,75-76,108-110,126-127H,15-20,27-42,46,95H2,1-8H3,(H,111,133)(H,112,138)(H,113,128)(H,114,129)(H,115,134)(H,116,141)(H,117,140)(H,118,143)(H,119,132)(H,120,135)(H,121,136)(H,122,139)(H,123,144)(H,124,137)(H,125,142)(H,130,131)(H,145,146)(H4,96,97,104)(H4,98,99,105)(H4,100,101,106)(H4,102,103,107)/t49-,50+,51+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,75-,76-/m0/s1

>  <InChI Key>
OYJIZQVLVDYHSL-FFUGAMDCSA-N

