
 CHEMBL401641

305306  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL401641

>  <PubChem CID>
44444944

>  <Formula>
C90H153N33O28S

>  <Molecular Weight>
2177.477000

>  <IUPAC Name>


>  <XlogP>
-15.5

>  <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(CC2=CN=CN2)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](CC2=CN=CN2)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C90H153N33O28S/c1-45(2)69(121-67(132)39-104-74(136)61(36-65(96)130)118-77(139)56(24-17-32-103-90(99)100)114-83(145)60(35-50-37-101-44-107-50)116-73(135)51(94)41-124)85(147)105-40-68(133)122-70(47(4)127)86(148)106-38-66(131)109-58(27-33-152-6)80(142)111-53(21-11-14-29-92)76(138)112-54(22-12-15-30-93)81(143)123-71(48(5)128)87(149)119-62(42-125)84(146)117-59(34-49-18-8-7-9-19-49)82(144)115-57(25-26-64(95)129)79(141)113-55(23-16-31-102-89(97)98)75(137)108-46(3)72(134)110-52(20-10-13-28-91)78(140)120-63(43-126)88(150)151/h7-9,18-19,37,44-48,51-63,69-71,124-128H,10-17,20-36,38-43,91-94H2,1-6H3,(H2,95,129)(H2,96,130)(H,101,107)(H,104,136)(H,105,147)(H,106,148)(H,108,137)(H,109,131)(H,110,134)(H,111,142)(H,112,138)(H,113,141)(H,114,145)(H,115,144)(H,116,135)(H,117,146)(H,118,139)(H,119,149)(H,120,140)(H,121,132)(H,122,133)(H,123,143)(H,150,151)(H4,97,98,102)(H4,99,100,103)/t46-,47+,48+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,69-,70-,71-/m0/s1

>  <InChI Key>
PRFCDCHTFRICII-AKAHRZQNSA-N

