
 CHEMBL409556

302302  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL409556

>  <PubChem CID>
24778204

>  <Formula>
C88H153N31O29S

>  <Molecular Weight>
2141.440000

>  <IUPAC Name>


>  <XlogP>
-15.900

>  <Hydrogen Bond Donors>
38

>  <Hydrogen Bond Acceptors>
36

>  <Canonical SMILES>
CC(C)C(C(=O)NCC(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(CO)N

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

>  <InChI Std. ID>
InChI=1S/C88H153N31O29S/c1-43(2)66(116-64(129)38-101-72(133)58(36-62(94)127)113-75(136)54(25-18-33-100-88(97)98)111-84(145)68(46(5)124)118-71(132)49(92)40-120)82(143)102-39-65(130)117-67(45(4)123)83(144)103-37-63(128)105-56(28-34-149-7)78(139)107-51(22-12-15-30-90)74(135)108-52(23-13-16-31-91)79(140)119-69(47(6)125)85(146)114-59(41-121)81(142)112-57(35-48-19-9-8-10-20-48)80(141)110-55(26-27-61(93)126)77(138)109-53(24-17-32-99-87(95)96)73(134)104-44(3)70(131)106-50(21-11-14-29-89)76(137)115-60(42-122)86(147)148/h8-10,19-20,43-47,49-60,66-69,120-125H,11-18,21-42,89-92H2,1-7H3,(H2,93,126)(H2,94,127)(H,101,133)(H,102,143)(H,103,144)(H,104,134)(H,105,128)(H,106,131)(H,107,139)(H,108,135)(H,109,138)(H,110,141)(H,111,145)(H,112,142)(H,113,136)(H,114,146)(H,115,137)(H,116,129)(H,117,130)(H,118,132)(H,119,140)(H,147,148)(H4,95,96,99)(H4,97,98,100)/t44-,45+,46+,47+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,66-,67-,68-,69-/m0/s1

>  <InChI Key>
AWVCDOYGNDRGJD-JUHNPCPYSA-N

