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28 80 75 82 81 74 74 86 87 83 90 88 89 91 92 94 98 99 95 96 93 93 100 103 104 101 102 102 106 107 101 105 105 108 108 0 Compound Canonicalized 5 2012.11.26 0 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3160 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 23 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE000000000000000000000000000001600000003060C183000000005801F400001E00100800000C2CC19E043FCEF3C99200A80335F77C0082802131222008D9A1BE6C988A66FAC2D1B39470086CD713D8D8079DC9E08EA0000000000200004000000000040000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C76H89N17O16/c1-42-65(99)86-57(36-45-19-10-5-11-20-45)73(107)92-76(2,74(108)109)93(61(64(79)98)37-47-26-30-50(95)31-27-47)63(97)40-60(87-66(100)52(77)33-46-24-28-49(94)29-25-46)72(106)89-56(35-44-17-8-4-9-18-44)70(104)88-55(34-43-15-6-3-7-16-43)69(103)85-54(23-14-32-82-75(80)81)67(101)90-58(38-48-41-83-53-22-13-12-21-51(48)53)71(105)91-59(39-62(78)96)68(102)84-42/h3-13,15-22,24-31,41-42,52,54-61,83,94-95H,14,23,32-40,77H2,1-2H3,(H2,78,96)(H2,79,98)(H,84,102)(H,85,103)(H,86,99)(H,87,100)(H,88,104)(H,89,106)(H,90,101)(H,91,105)(H,92,107)(H,108,109)(H4,80,81,82)/t42-,52-,54-,55+,56-,57-,58-,59-,60-,61-,76?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YNTGNBUNWBJHKM-UEIAFFDZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1495.66731982 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C76H89N17O16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1496.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)NC(C(=O)NC(N(C(=O)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4)CC5=CC=CC=C5)NC(=O)C(CC6=CC=C(C=C6)O)N)C(CC7=CC=C(C=C7)O)C(=O)N)(C)C(=O)O)CC8=CC=CC=C8 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1C(=O)N[C@H](C(=O)NC(N(C(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4)CC5=CC=CC=C5)NC(=O)[C@H](CC6=CC=C(C=C6)O)N)[C@@H](CC7=CC=C(C=C7)O)C(=O)N)(C)C(=O)O)CC8=CC=CC=C8 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 552 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1495.66731982 109 11 10 1 0 0 0 0 1 -1