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1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 7 8 9 12 15 3 1 8 7 9 14 16 3 1 9 5 7 8 36 1 1 10 11 13 18 25 3 1 11 10 13 21 30 3 1 12 7 17 24 105 3 1 13 6 11 10 54 2 1 17 12 23 34 106 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 12.3364 12.9529 7.7908 6.294 12.0811 5.9009 10.4917 10.7362 11.4966 7.334 6.468 11.4626 6.4677 10 9.4975 11.4458 12.3467 8.2 9.094 10 6.468 8.6927 12.3387 10.9578 7.35 8.2 11.0467 7.9623 9.094 5.558 7.334 8.3381 7.35 13.071 5.558 12.0536 10.1841 11.9155 6.452 6.9469 4.9712 9.9664 5.5499 6.452 8.5163 6.7696 7.9726 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42 42 43 44 45 46 47 48 49 50 50 51 51 52 53 55 56 57 57 58 58 59 59 60 60 61 62 63 64 65 66 67 68 69 74 74 75 75 77 77 78 78 79 79 80 81 82 83 84 84 85 86 87 88 89 90 93 94 95 96 97 98 99 100 15 14 5 25 30 24 6 19 20 22 28 23 27 34 26 29 22 26 27 29 31 35 33 38 28 42 32 39 31 37 40 32 41 43 33 45 44 46 49 41 48 45 47 46 47 43 51 44 50 57 49 53 58 48 52 60 56 55 59 53 55 52 61 56 63 62 65 62 64 61 64 63 66 65 66 68 67 67 69 68 70 69 70 70 80 82 81 83 85 87 86 88 89 90 93 94 95 96 91 92 97 98 99 100 91 92 101 102 101 102 103 104 103 104 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4460 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07F3800000000000000000000001830000183060C183060C183060C000000015400001E00000000000F88A198023008C2000400A80320F20C00020000200000088801A008980A26B280B11983300024C00108A80798C8F08FC0000200001000008000040000200001000008000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C98H30N2O4/c101-91-97(99-89(29-13-5-1-6-14-29)30-15-7-2-8-16-30)93-81-65-54-43-36-37-41-34-33-38-35-39(34)50-59-48(41)55-44(37)46-45(43)56-53-57(46)68-66(55)82-70(59)72-61(50)52-42(35)51-60-49(38)58(47(54)40(33)36)69(81)71(60)83-73-62(51)63(52)74-78-77(73)87(95(83,93)97)79-75(85(93)67(56)65)64(53)76-80(79)88(78)96(84(72)74)94(82,86(68)76)98(96,92(102)104-26-28-23-21-27(22-24-28)25-103-91)100-90(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-24,69,81H,25-26H2/t69?,81?,93?,94?,95?,96?,97-,98-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 INFXEAJFOJFRBB-ISICYVDWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 20.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1299.22391228 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C98H30N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1299.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2=CC=C(COC(=O)C3(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%14=C%15C%16C%17C%18=C%19C%15=C%12C%12=C%19C%15=C(C9=C%12%10)C9=C%10C%15=C%18C%12=C%15C%10=C(C6=C98)C6=C4C4=C8C9=C(C%16=C%14C%10=C9C9=C4C5=C4C7=C3C3=C4C9=C%10C%13=C%113)C3(C%17%12C3(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C8=C%156)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2=CC=C(COC(=O)[C@]3(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%14=C%15C%16C%17C%18=C%19C%15=C%12C%12=C%19C%15=C(C9=C%12%10)C9=C%10C%15=C%18C%12=C%15C%10=C(C6=C98)C6=C4C4=C8C9=C(C%16=C%14C%10=C9C9=C4C5=C4C7=C3C3=C4C9=C%10C%13=C%113)C3(C%17%12[C@]3(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C8=C%156)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1298.22055744 104 8 2 6 0 0 0 0 1 -1