
 CHEMBL3785576

274273  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3785576

>  <PubChem CID>
127032107

>  <Formula>
C88H126F12N24O24

>  <Molecular Weight>
2132.101000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
32

>  <Hydrogen Bond Acceptors>
40

>  <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)C(CCCNC(=N)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CCCCCCC(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

>  <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)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)CCCCCCC(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C80H122N24O16.4C2HF3O2/c1-45(2)39-61(73(117)97-55(13-9-35-91-77(83)84)69(113)101-59(67(81)111)41-47-19-27-51(105)28-20-47)103-71(115)57(15-11-37-93-79(87)88)99-75(119)63(43-49-23-31-53(107)32-24-49)95-65(109)17-7-5-6-8-18-66(110)96-64(44-50-25-33-54(108)34-26-50)76(120)100-58(16-12-38-94-80(89)90)72(116)104-62(40-46(3)4)74(118)98-56(14-10-36-92-78(85)86)70(114)102-60(68(82)112)42-48-21-29-52(106)30-22-48;4*3-2(4,5)1(6)7/h19-34,45-46,55-64,105-108H,5-18,35-44H2,1-4H3,(H2,81,111)(H2,82,112)(H,95,109)(H,96,110)(H,97,117)(H,98,118)(H,99,119)(H,100,120)(H,101,113)(H,102,114)(H,103,115)(H,104,116)(H4,83,84,91)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94);4*(H,6,7)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-;;;;/m0..../s1

>  <InChI Key>
JRPNOMILURHFKV-KWUOZLKKSA-N

