
 CHEMBL3422511

198202  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3422511

>  <PubChem CID>
118735680

>  <Formula>
C70H94N18O16

>  <Molecular Weight>
1443.632000

>  <IUPAC Name>


>  <XlogP>
-0.800

>  <Hydrogen Bond Donors>
20

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCCNC(=O)C)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C70H94N18O16/c1-38(2)29-52(65(100)83-50(18-12-28-77-70(74)75)63(98)84-51(61(73)96)30-42-19-23-45(91)24-20-42)81-60(95)37-79-62(97)53(31-41-13-6-5-7-14-41)85-64(99)49(17-10-11-27-76-39(3)89)82-68(103)56(34-58(71)93)88-67(102)55(33-44-36-78-48-16-9-8-15-47(44)48)86-69(104)57(35-59(72)94)87-66(101)54(80-40(4)90)32-43-21-25-46(92)26-22-43/h5-9,13-16,19-26,36,38,49-57,78,91-92H,10-12,17-18,27-35,37H2,1-4H3,(H2,71,93)(H2,72,94)(H2,73,96)(H,76,89)(H,79,97)(H,80,90)(H,81,95)(H,82,103)(H,83,100)(H,84,98)(H,85,99)(H,86,104)(H,87,101)(H,88,102)(H4,74,75,77)/t49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1

>  <InChI Key>
DGICTLYBQXKXJM-WIVDLTSQSA-N

