
 CHEMBL3578011

279281  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3578011

>  <PubChem CID>
122178182

>  <Formula>
C87H143N29O20

>  <Molecular Weight>
1915.284000

>  <IUPAC Name>


>  <XlogP>
-2.9

>  <Hydrogen Bond Donors>
31

>  <Hydrogen Bond Acceptors>
25

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N)NC(=O)C(CCCCN)NC(=O)C

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C87H143N29O20/c1-44(2)34-61(109-72(124)55(103-49(10)118)16-11-12-30-88)77(129)105-57(18-14-32-100-86(94)95)75(127)114-66(40-52-42-98-43-102-52)81(133)113-65(39-51-22-26-54(120)27-23-51)80(132)110-63(36-46(5)6)79(131)115-67(41-69(90)122)82(134)111-62(35-45(3)4)78(130)112-64(37-47(7)8)83(135)116-70(48(9)117)84(136)107-58(19-15-33-101-87(96)97)73(125)106-59(28-29-68(89)121)76(128)104-56(17-13-31-99-85(92)93)74(126)108-60(71(91)123)38-50-20-24-53(119)25-21-50/h20-27,42-48,55-67,70,117,119-120H,11-19,28-41,88H2,1-10H3,(H2,89,121)(H2,90,122)(H2,91,123)(H,98,102)(H,103,118)(H,104,128)(H,105,129)(H,106,125)(H,107,136)(H,108,126)(H,109,124)(H,110,132)(H,111,134)(H,112,130)(H,113,133)(H,114,127)(H,115,131)(H,116,135)(H4,92,93,99)(H4,94,95,100)(H4,96,97,101)/t48-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,70+/m1/s1

>  <InChI Key>
AFKDNXVZFDQAAI-YFNZKPSRSA-N

