
 BDBM50203814

227232  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50203814

>  <PubChem CID>
91971003

>  <Formula>
C79H109N21O18

>  <Molecular Weight>
1640.870000

>  <IUPAC Name>


>  <XlogP>
-2.1

>  <Hydrogen Bond Donors>
21

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CC(C)CC(C(=O)N1CCCC1C(=O)NC(CC(=O)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC(=O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC6=CC=CC=C6)C(=O)N)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC(C)C)N

>  <InChI Std. ID>
InChI=1S/C79H109N21O18/c1-41(2)30-50(80)78(118)100-29-15-23-62(100)77(117)98-60(38-65(83)105)74(114)93-56(34-46-24-26-48(102)27-25-46)71(111)96-58(36-63(81)103)73(113)95-57(35-47-39-88-51-21-13-12-20-49(47)51)72(112)97-59(37-64(82)104)75(115)99-61(40-101)76(116)94-55(33-45-18-10-7-11-19-45)69(109)89-43(5)67(107)92-54(31-42(3)4)70(110)90-52(22-14-28-87-79(85)86)68(108)91-53(66(84)106)32-44-16-8-6-9-17-44/h6-13,16-21,24-27,39,41-43,50,52-62,88,101-102H,14-15,22-23,28-38,40,80H2,1-5H3,(H2,81,103)(H2,82,104)(H2,83,105)(H2,84,106)(H,89,109)(H,90,110)(H,91,108)(H,92,107)(H,93,114)(H,94,116)(H,95,113)(H,96,111)(H,97,112)(H,98,117)(H,99,115)(H4,85,86,87)/t43-,50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m0/s1

>  <InChI Key>
CJNJKYYONPVPIG-IHKVJHDQSA-N

