
 CHEMBL503354

299300  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL503354

>  <PubChem CID>
44580118

>  <Formula>
C91H150N28O29S

>  <Molecular Weight>
2132.428000

>  <IUPAC Name>


>  <XlogP>
-13.4

>  <Hydrogen Bond Donors>
35

>  <Hydrogen Bond Acceptors>
35

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

>  <InChI Std. ID>
InChI=1S/C91H150N28O29S/c1-46(2)70(116-68(129)41-101-76(133)62(39-66(97)127)113-88(145)72(49(5)124)119-84(141)61(111-75(132)53(95)43-120)38-52-23-12-9-13-24-52)86(143)102-42-69(130)117-71(48(4)123)87(144)103-40-67(128)105-59(31-36-149-7)81(138)107-55(26-15-18-33-93)78(135)108-56(27-16-19-34-94)82(139)118-73(50(6)125)89(146)114-63(44-121)85(142)112-60(37-51-21-10-8-11-22-51)83(140)110-58(29-30-65(96)126)80(137)109-57(28-20-35-100-91(98)99)77(134)104-47(3)74(131)106-54(25-14-17-32-92)79(136)115-64(45-122)90(147)148/h8-13,21-24,46-50,53-64,70-73,120-125H,14-20,25-45,92-95H2,1-7H3,(H2,96,126)(H2,97,127)(H,101,133)(H,102,143)(H,103,144)(H,104,134)(H,105,128)(H,106,131)(H,107,138)(H,108,135)(H,109,137)(H,110,140)(H,111,132)(H,112,142)(H,113,145)(H,114,146)(H,115,136)(H,116,129)(H,117,130)(H,118,139)(H,119,141)(H,147,148)(H4,98,99,100)/t47-,48+,49+,50+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,70-,71-,72-,73-/m0/s1

>  <InChI Key>
SYVQDFCJNRAFPH-BVCBVEMZSA-N

