16151169 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 16 17 17 17 17 18 18 18 19 19 19 19 20 20 20 21 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 36 38 38 38 38 39 39 39 39 40 40 41 41 42 43 44 44 45 45 46 46 47 47 48 48 48 49 49 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 66 67 68 68 69 70 70 71 71 72 73 76 77 78 79 80 86 86 86 87 87 87 88 88 89 89 90 90 91 91 92 93 94 94 95 95 96 96 96 97 97 97 98 98 98 99 99 99 100 100 100 101 101 101 102 103 104 104 105 105 106 106 107 107 108 108 108 109 109 109 110 110 111 111 112 112 113 113 114 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 127 128 74 96 75 97 74 75 82 98 83 99 84 100 85 101 88 102 89 103 82 83 84 85 102 103 18 23 26 27 23 28 29 20 24 30 44 24 31 45 22 25 32 46 25 33 47 74 75 82 83 84 85 34 40 35 41 36 42 37 43 34 54 35 55 36 56 37 57 35 37 48 50 52 86 49 51 53 87 42 50 43 51 52 53 58 66 59 67 60 68 61 69 62 64 88 63 65 89 54 55 56 57 58 59 60 61 62 63 64 65 70 72 73 71 67 76 77 69 79 78 73 76 72 78 77 79 80 80 81 81 81 90 130 131 91 132 133 92 134 93 135 92 94 93 95 136 137 104 106 105 107 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 108 109 110 156 111 157 112 158 113 159 116 160 161 117 162 163 114 164 115 165 114 166 115 167 168 169 118 120 119 121 122 170 123 171 124 172 125 173 126 174 127 175 126 176 127 177 128 129 129 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 2 2 2 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 3 19 20 24 30 44 3 1 20 19 24 31 45 3 1 21 22 25 32 46 3 1 22 21 25 33 47 3 1 88 9 48 92 134 3 1 89 10 49 93 135 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 11.0712 12.6845 12.608 11.2242 6.5354 9.5354 17.1918 16.8233 11.9282 3.2835 6.5354 8.0354 15.9103 15.1734 11.9475 2 10.2604 10.3046 8.9017 8.0357 14.5365 14.7609 11.1477 8.0354 15.5419 10.6617 8.9178 12.0594 9.53 9.7677 8.0357 13.655 12.0049 9.7677 8.9017 13.0617 13.1743 12.1037 6.1042 11.5677 8.0197 12.3039 8.5146 8.9178 7.1257 8.3373 3.8288 11.7518 5.3444 11.5677 7.1176 12.8674 7.5194 10.6617 7.1257 13.5791 10.8376 9.9058 6.5389 10.2268 5.5561 10.084 5.6242 9.5403 4.918 8.0197 7.1176 7.4834 5.5031 9.3013 4.5675 5.4233 8.5378 11.609 11.6854 8.297 6.0867 4.54 7.494 6.3183 6.6275 7.0354 8.5354 16.2147 15.8462 13.1584 5.9445 12.43 3.7658 13.8557 4.4474 13.4891 3.2888 14.8397 4.247 10.0722 13.1457 7.0354 10.0354 17.8646 17.4961 11.2731 2.9753 15.486 4.9954 15.1774 3.2984 10.4895 2.8528 16.47 4.795 16.1614 3.0981 16.8077 3.8464 9.6072 2.9208 8.6407 3.1766 8.6594 3.6194 7.6432 3.6105 7.6822 4.0624 6.7126 4.2062 5.7871 4.941 13.6918 12.9384 6.5637 6.07 12.7801 3.1493 13.8862 2.6887 10.0996 9.4528 10.0448 12.5956 13.4317 13.6958 7.5724 7.3454 6.4985 10.5724 10.3454 9.4985 18.3233 18.2817 17.4059 17.9548 17.9132 17.0374 15.2767 5.5835 14.7767 2.8345 10.4828 10.168 2.3356 3.4726 16.8707 5.2589 16.3708 2.5099 17.4178 3.7221 8.7023 2.5967 8.7554 4.1252 7.5106 3.0842 7.6578 4.6544 0.1291 2.6584 0.9281 3.5898 -1.1801 -2.9122 2.0006 0.3081 -4.59 0.4378 -2.9122 -3.7782 3.1659 -0.219 -6.0556 -0.2702 1.3982 2.3972 -1.5457 -1.0457 1.1526 2.1833 1.8595 -2.0461 1.4734 0.489 1.4958 1.7388 3.108 -1.0457 -0.0457 0.5731 3.2852 -0.0457 0.4543 1.4359 3.3227 -1.9474 1.7677 -0.0249 2.0236 0.7203 2.9282 -2.5872 -1.5525 -6.8523 -1.5428 -2.9167 1.0467 -1.0665 1.5028 -1.2392 3.2354 -1.5803 0.4612 -0.4712 3.2068 -2.6943 -0.3409 -4.62 3.0114 -3.7265 -0.817 -5.4654 0.1108 -3.1149 -2.5941 -6.2605 -4.0353 -4.4226 -2.3754 -1.8284 -5.1392 0.9722 2.7026 -4.1251 -2.6178 -3.3908 -5.2216 -3.6333 -4.6337 -2.0461 -2.9122 2.2133 0.5209 -1.7438 3.3569 -3.7495 1.2895 -2.5608 3.9132 -3.5704 2.8138 -2.3826 4.8929 0.1733 1.7712 -0.3141 -2.0461 2.7404 1.048 -5.3172 -0.4913 -3.1457 5.5562 -1.4413 5.2092 -5.9039 -1.4624 -2.9675 6.536 -1.2632 6.189 -2.0262 6.8523 -6.3277 -2.4389 -6.0737 -3.3838 -6.5726 -3.1534 -6.1316 -4.2612 -6.6292 -4.049 -6.4956 -5.0379 -6.1767 -5.6846 -1.4279 -1.1642 3.3248 3.964 -4.2612 1.3551 -4.0466 2.9697 0.7927 0.2006 -0.4461 1.4852 1.2211 2.0572 -0.6241 0.2229 -0.0041 -2.3561 -1.5092 -1.7361 2.3232 3.1991 3.1575 0.6308 1.5067 1.4651 -3.7293 5.3601 -0.9682 4.7979 -6.5239 -5.3738 -1.1206 -1.4798 -3.4406 6.9472 -0.6796 6.3851 -1.9158 7.4598 -5.4568 -3.6032 -7.1851 -2.7948 -5.5259 -4.5888 -7.2488 -3.8647 3 3 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 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 19 20 21 22 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 36 40 40 41 41 42 43 44 44 45 45 46 46 47 47 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 66 67 68 68 69 70 70 71 71 72 73 76 77 78 79 80 88 89 94 94 95 95 104 105 106 107 110 111 112 113 116 116 117 117 118 119 120 121 122 123 124 125 44 45 46 47 34 40 35 41 36 42 37 43 34 54 35 55 36 56 37 57 35 37 42 50 43 51 52 53 58 66 59 67 60 68 61 69 54 55 56 57 58 59 60 61 62 63 64 65 70 72 73 71 67 76 77 69 79 78 73 76 72 78 77 79 80 80 81 81 81 92 93 104 106 105 107 110 111 112 113 114 115 114 115 118 120 119 121 122 123 124 125 126 127 126 127 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5420 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3E00000000000000000000001830000183060C183060C183060C000000815400001A00000000000E14A098023208C0000400C81220D2080802000020000008880100008808243688351082300025E00108A80788C8F08FC0000200001000008000040000200001000008000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C113H48O16/c1-122-95(116)111(96(117)123-2)105-83-55-47-45-46-49-53-51(47)79-67(83)63-75-59-61-77-65-69-81(53)103(79)41(29-39(31-101(75,77)103)37-13-9-7-10-14-37)128-43(114)27-35-23-19-33(20-24-35)17-18-34-21-25-36(26-22-34)28-44(115)129-42-30-40(38-15-11-8-12-16-38)32-102-76-60-62-78(102)66-70-82-54-50(46)58-57(49)85(69)107-93(65)73-74(94(66)108(107,86(58)70)112(107,97(118)124-3)98(119)125-4)90(62)110(89(61)73)109(113(110,99(120)126-5)100(121)127-6)87(59)71(91(63)105)72(88(60)109)92-64(76)68-80(104(42,82)102)52(54)48(45)56(55)84(68)106(92,105)111/h7-16,19-26,29-30,41-42H,27-28,31-32H2,1-6H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IRKBCSKBRRTOIK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 15.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1661.29759027 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C113H48O16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1661.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1(C23C14C5=C6C7=C8C9=C1C%10=C7C7=C%11C%12=C%10C%10=C%13C%14=C%12C%12%15C%11=C(C2=C76)C2=C6C%127CC(=CC%15OC(=O)CC%11=CC=C(C=C%11)C#CC%11=CC=C(CC(=O)OC%12C=C(CC%15%16C%12%12C8=C5C5=C%15C8=C%15C(=C45)C(=C32)C2=C6C3=C4C5=C(C%14=C73)C%133C6(C3(C(=O)OC)C(=O)OC)C(=C1%10)C(=C%129)C1=C%16C8=C(C5=C61)C41C2%15C1(C(=O)OC)C(=O)OC)C1=CC=CC=C1)C=C%11)C1=CC=CC=C1)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1(C23C14C5=C6C7=C8C9=C1C%10=C7C7=C%11C%12=C%10C%10=C%13C%14=C%12C%12%15C%11=C(C2=C76)C2=C6C%127CC(=CC%15OC(=O)CC%11=CC=C(C=C%11)C#CC%11=CC=C(CC(=O)OC%12C=C(CC%15%16C%12%12C8=C5C5=C%15C8=C%15C(=C45)C(=C32)C2=C6C3=C4C5=C(C%14=C73)C%133C6(C3(C(=O)OC)C(=O)OC)C(=C1%10)C(=C%129)C1=C%16C8=C(C5=C61)C41C2%15C1(C(=O)OC)C(=O)OC)C1=CC=CC=C1)C=C%11)C1=CC=CC=C1)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 210 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1660.29423544 129 6 0 6 0 0 0 0 1 -1