
 CHEMBL3314227

184190  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3314227

>  <PubChem CID>
118707495

>  <Formula>
C69H85N17O13

>  <Molecular Weight>
1360.545000

>  <IUPAC Name>


>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
19

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCNC(=N)NC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)NNC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C7=CC=CC=C7

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@@H](CC6=CC=C(C=C6)O)NC(=O)C7=CC=CC=C7)O

>  <InChI Std. ID>
InChI=1S/C69H85N17O13/c1-38(2)30-52(62(93)77-50(24-15-29-74-68(72)73-4)61(92)78-51(59(71)90)33-43-36-75-48-22-13-11-20-46(43)48)83-69(99)86-85-66(97)54(31-40-16-7-5-8-17-40)82-67(98)58(39(3)87)84-65(96)56(35-57(70)89)81-64(95)55(34-44-37-76-49-23-14-12-21-47(44)49)80-63(94)53(32-41-25-27-45(88)28-26-41)79-60(91)42-18-9-6-10-19-42/h5-14,16-23,25-28,36-39,50-56,58,75-76,87-88H,15,24,29-35H2,1-4H3,(H2,70,89)(H2,71,90)(H,77,93)(H,78,92)(H,79,91)(H,80,94)(H,81,95)(H,82,98)(H,84,96)(H,85,97)(H3,72,73,74)(H2,83,86,99)/t39-,50+,51+,52+,53-,54+,55-,56+,58+/m1/s1

>  <InChI Key>
BPKOEMOLZXHFHL-IMLQWGJDSA-N

