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3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 12 13 13 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 25 26 27 27 28 28 31 31 32 32 33 34 35 36 37 37 38 38 39 40 41 41 42 42 43 44 45 45 46 46 47 47 48 48 51 51 52 52 53 54 55 56 57 58 59 60 61 61 62 62 63 63 64 64 65 66 67 68 69 70 71 72 73 19 20 21 22 14 18 17 17 27 18 28 23 24 24 31 23 32 33 35 34 36 37 38 1 2 33 39 34 40 35 41 36 42 47 48 45 46 39 43 40 44 51 52 44 53 43 54 57 58 53 55 54 56 55 59 56 60 57 59 58 60 61 62 63 64 65 66 67 68 66 69 65 70 67 69 68 70 71 72 71 72 73 74 74 73 74 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6200 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB800000000000000000000000000000102040810204081020000000040000000001E00000000000E14E18006020803000400880220D208000000002000000008008800080A040200612007100004C00098A00380C0E00F80000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C88H50N4O4/c1-89(2)15-11-17-91(5)21-27(93)95-25-19-23-13-9-7-8-10-14-24-20-26(96-28(94)22-92(6)18-12-16-90(3)4)88-80-68-60-50-42-34-29-30-32-35-39-33(30)41-37-31(29)36-40(34)52(60)58-54-43(36)47-45(37)55-49(41)59-51(39)57-53-44(35)48-46(38(32)42)56(50)70(80)72-62(48)64(53)74-76(82(72)88)83-84-75-73(78(66(58)68)86(24,84)88)63(54)61(47)71-69(55)79-67(59)65(57)77(74)85(23,83)87(25,79)81(71)75/h19-20,25-26H,7-18,21-22H2,1-6H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LBKOEYVEVUIJIX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 17.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1226.38320609 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C88H50N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1227.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCCN(C)CC(=O)OC1C=C2CCCCCCC3=CC(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C11C9=C8C6=C6C12C1=C2C6=C4C4=C6C2=C2C8=C6C6=C9C4=C5C4=C7C3=C3C4=C9C4=C6C5=C8C6=C7C5=C5C4=C3C%10=C5C3=C7C(=C4C6=C2C1=C4%13)C%12=C3%11)OC(=O)CN(C)CCCN(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCCN(C)CC(=O)OC1C=C2CCCCCCC3=CC(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C11C9=C8C6=C6C12C1=C2C6=C4C4=C6C2=C2C8=C6C6=C9C4=C5C4=C7C3=C3C4=C9C4=C6C5=C8C6=C7C5=C5C4=C3C%10=C5C3=C7C(=C4C6=C2C1=C4%13)C%12=C3%11)OC(=O)CN(C)CCCN(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1226.38320609 96 6 0 6 0 0 0 0 1 -1