
 BDBM50274454

270271  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50274454

>  <PubChem CID>
91934907

>  <Formula>
C82H137N29O22

>  <Molecular Weight>
1881.179000

>  <IUPAC Name>


>  <XlogP>
-12.8

>  <Hydrogen Bond Donors>
30

>  <Hydrogen Bond Acceptors>
29

>  <Canonical SMILES>
CC(C(C(=O)NCC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O

>  <InChI Std. ID>
InChI=1S/C82H137N29O22/c1-45(99-64(117)43-98-79(131)66(47(3)113)111-77(129)58(39-49-22-8-5-9-23-49)101-65(118)42-96-63(116)41-97-69(121)50(87)38-48-20-6-4-7-21-48)67(119)102-55(28-18-36-94-81(90)91)72(124)107-54(27-13-17-35-86)75(127)110-60(44-112)78(130)100-46(2)68(120)103-56(29-19-37-95-82(92)93)73(125)105-52(25-11-15-33-84)70(122)104-51(24-10-14-32-83)71(123)106-53(26-12-16-34-85)74(126)109-59(40-62(89)115)76(128)108-57(80(132)133)30-31-61(88)114/h4-9,20-23,45-47,50-60,66,112-113H,10-19,24-44,83-87H2,1-3H3,(H2,88,114)(H2,89,115)(H,96,116)(H,97,121)(H,98,131)(H,99,117)(H,100,130)(H,101,118)(H,102,119)(H,103,120)(H,104,122)(H,105,125)(H,106,123)(H,107,124)(H,108,128)(H,109,126)(H,110,127)(H,111,129)(H,132,133)(H4,90,91,94)(H4,92,93,95)/t45-,46-,47+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,66-/m0/s1

>  <InChI Key>
UDQRAMWZBFAZAV-WBMOPDPASA-N

