
 BDBM50274451

285286  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50274451

>  <PubChem CID>
91934904

>  <Formula>
C85H147N33O20

>  <Molecular Weight>
1951.322000

>  <IUPAC Name>


>  <XlogP>
-12.5

>  <Hydrogen Bond Donors>
32

>  <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(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)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](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)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/C85H147N33O20/c1-48(106-65(122)46-105-80(136)67(50(3)120)118-78(134)62(43-52-24-8-5-9-25-52)108-66(123)45-103-64(121)44-104-70(126)53(90)42-51-22-6-4-7-23-51)68(124)109-57(30-18-38-99-82(91)92)73(129)113-56(28-12-16-36-88)77(133)117-63(47-119)79(135)107-49(2)69(125)110-58(31-19-39-100-83(93)94)74(130)111-54(26-10-14-34-86)71(127)114-59(32-20-40-101-84(95)96)75(131)112-55(27-11-15-35-87)72(128)115-60(33-21-41-102-85(97)98)76(132)116-61(81(137)138)29-13-17-37-89/h4-9,22-25,48-50,53-63,67,119-120H,10-21,26-47,86-90H2,1-3H3,(H,103,121)(H,104,126)(H,105,136)(H,106,122)(H,107,135)(H,108,123)(H,109,124)(H,110,125)(H,111,130)(H,112,131)(H,113,129)(H,114,127)(H,115,128)(H,116,132)(H,117,133)(H,118,134)(H,137,138)(H4,91,92,99)(H4,93,94,100)(H4,95,96,101)(H4,97,98,102)/t48-,49-,50+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,67-/m0/s1

>  <InChI Key>
UJJPEJMTOWTFSE-VDORGCAASA-N

