
 CHEMBL508019

322323  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL508019

>  <PubChem CID>
25193421

>  <Formula>
C97H162N32O29S2

>  <Molecular Weight>
2304.678000

>  <IUPAC Name>


>  <XlogP>
-13.6

>  <Hydrogen Bond Donors>
38

>  <Hydrogen Bond Acceptors>
37

>  <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)C(CSCNC(=O)C)NC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC2=CC=CC=C2)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)[C@@H](CSCNC(=O)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C97H162N32O29S2/c1-50(2)75(128-91(153)70(48-160-49-112-54(6)135)126-89(151)67(42-72(103)137)123-82(144)62(30-21-38-109-97(106)107)119-87(149)65(121-79(141)57(101)45-130)40-55-22-10-8-11-23-55)92(154)110-44-74(139)127-76(52(4)133)93(155)111-43-73(138)114-64(33-39-159-7)85(147)116-59(27-15-18-35-99)81(143)117-60(28-16-19-36-100)86(148)129-77(53(5)134)94(156)124-68(46-131)90(152)122-66(41-56-24-12-9-13-25-56)88(150)120-63(31-32-71(102)136)84(146)118-61(29-20-37-108-96(104)105)80(142)113-51(3)78(140)115-58(26-14-17-34-98)83(145)125-69(47-132)95(157)158/h8-13,22-25,50-53,57-70,75-77,130-134H,14-21,26-49,98-101H2,1-7H3,(H2,102,136)(H2,103,137)(H,110,154)(H,111,155)(H,112,135)(H,113,142)(H,114,138)(H,115,140)(H,116,147)(H,117,143)(H,118,146)(H,119,149)(H,120,150)(H,121,141)(H,122,152)(H,123,144)(H,124,156)(H,125,145)(H,126,151)(H,127,139)(H,128,153)(H,129,148)(H,157,158)(H4,104,105,108)(H4,106,107,109)/t51-,52+,53+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70+,75-,76-,77-/m0/s1

>  <InChI Key>
PCUXVNFPBKLGIB-PIGVMEDYSA-N

