
 CHEMBL2440191

240244  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2440191

>  <PubChem CID>
73357147

>  <Formula>
C76H120N28O16

>  <Molecular Weight>
1681.976000

>  <IUPAC Name>


>  <XlogP>
-2.5

>  <Hydrogen Bond Donors>
29

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC1CCC1C(=O)NC(CCCNC(=N)N)C(=O)NC2CCC2C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC5=CN=CN5)NC(=O)C(CCCNC(=N)N)NC(=O)C

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C76H120N28O16/c1-6-39(4)60(104-71(119)56(33-42-17-21-45(107)22-18-42)101-69(117)57(34-43-36-87-37-92-43)102-64(112)50(93-40(5)105)11-7-27-88-73(79)80)72(120)103-58(35-59(77)108)70(118)100-55(31-38(2)3)68(116)98-53(14-10-30-91-76(85)86)66(114)95-49-26-24-47(49)62(110)96-51(12-8-28-89-74(81)82)65(113)94-48-25-23-46(48)63(111)97-52(13-9-29-90-75(83)84)67(115)99-54(61(78)109)32-41-15-19-44(106)20-16-41/h15-22,36-39,46-58,60,106-107H,6-14,23-35H2,1-5H3,(H2,77,108)(H2,78,109)(H,87,92)(H,93,105)(H,94,113)(H,95,114)(H,96,110)(H,97,111)(H,98,116)(H,99,115)(H,100,118)(H,101,117)(H,102,112)(H,103,120)(H,104,119)(H4,79,80,88)(H4,81,82,89)(H4,83,84,90)(H4,85,86,91)/t39-,46+,47+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,60-/m0/s1

>  <InChI Key>
DIGGMVXZKSXPPQ-PCPOAYKLSA-N

