6444399 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 8 8 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 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 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 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 21 22 22 23 23 23 24 24 24 25 25 25 26 27 28 28 28 29 29 30 30 31 31 31 32 32 33 33 33 34 34 34 35 35 36 36 36 37 37 38 38 38 39 39 40 40 40 41 41 41 42 42 42 43 43 44 44 44 45 45 46 46 46 47 47 47 48 48 48 49 50 50 50 51 51 51 52 52 52 53 53 54 54 55 55 55 56 56 57 57 57 58 58 58 59 59 60 60 61 62 62 63 63 63 64 64 65 65 66 66 67 67 68 69 69 70 71 71 71 72 72 72 73 73 74 75 75 76 76 77 77 78 78 19 22 20 26 21 29 28 31 32 33 26 45 27 124 35 48 43 130 49 52 53 64 56 62 58 63 55 67 66 72 65 154 77 163 78 164 20 23 79 27 80 22 25 81 30 82 24 40 83 26 41 84 27 42 85 36 86 29 30 87 34 88 89 90 32 37 91 39 92 35 43 47 38 93 94 37 95 44 96 97 98 99 39 50 100 101 102 103 104 105 106 107 108 110 111 112 46 109 45 113 114 115 116 49 117 118 119 120 121 49 51 123 122 125 126 127 54 128 129 53 60 131 57 132 61 133 56 59 134 65 135 61 136 137 59 62 138 139 140 68 141 145 69 142 64 68 143 70 146 66 144 67 147 71 148 149 70 150 151 73 152 153 74 75 155 74 156 157 76 158 77 159 78 160 161 162 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 19 1 20 23 79 1 1 20 2 27 19 80 2 1 21 3 22 25 81 1 1 22 1 30 21 82 2 1 23 19 40 24 83 2 1 24 23 26 41 84 1 1 25 21 42 27 85 2 1 26 2 6 24 36 1 1 27 7 25 20 86 2 1 28 4 29 30 87 1 1 29 3 34 28 88 2 1 31 4 37 32 91 2 1 32 5 31 39 92 1 1 33 5 43 35 47 2 1 35 8 33 37 95 1 1 38 34 50 39 100 2 1 43 9 33 46 109 1 1 48 8 51 49 123 2 1 49 10 48 46 122 2 1 52 10 60 53 131 2 1 53 11 52 57 132 1 1 55 14 56 59 134 1 1 56 12 65 55 135 2 1 58 13 59 62 138 1 1 62 12 58 69 142 1 1 63 13 64 68 143 1 1 64 11 70 63 146 2 1 65 16 56 66 144 1 1 66 15 67 65 147 2 1 67 14 71 66 148 2 1 72 15 75 74 155 2 1 77 17 76 78 160 1 1 54 51 133 61 145 57 2 1 75 72 158 76 159 77 2 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 26.4057 29.432 24.9975 22.737 20.0438 30.4023 28.7203 19.8843 18.2752 17.2417 15.1153 11.1228 13.2161 9.9416 7.7202 9.1573 4.3986 2.5676 27.5536 28.242 25.8848 25.6577 28.0076 29.1944 26.9082 29.9114 27.9553 23.677 23.895 24.5464 21.6384 21.0618 19.616 23.2604 20.1696 30.5882 21.1893 22.1536 21.2377 27.3991 29.5845 26.8843 18.638 31.4975 31.3826 17.968 19.0516 18.9737 18.1077 21.9341 19.115 16.2757 16.0169 18.249 10.6681 10.4088 16.5169 12.3355 11.638 15.688 17.3829 12.0865 14.069 14.2501 9.4049 8.6612 8.9314 14.7078 12.6556 13.6167 8.318 6.8171 7.2949 6.6282 6.011 5.0955 4.2893 3.3738 27.092 28.7967 25.9865 25.4306 28.2461 28.82 27.4249 28.5458 23.6118 24.1572 24.0583 24.8396 22.0087 20.4832 23.8447 23.2094 20.6962 30.9038 30.0905 21.1205 21.7846 21.5745 21.0192 20.6209 26.9071 27.0218 27.8911 29.0136 29.8263 30.1553 18.0292 27.5042 26.8696 26.2645 32.1025 31.6952 31.4409 32.0025 17.6213 17.3896 19.5634 18.7016 18.5398 17.3431 19.7073 28.6116 22.5389 21.798 21.3292 19.3523 19.7139 17.6624 16.7522 15.7485 18.249 10.8976 10.1983 15.98 16.8269 12.4988 12.1504 11.3817 15.9748 11.8109 13.9082 9.8492 17.595 14.403 8.5036 9.2125 14.4583 12.3637 13.8608 8.8848 8.1997 9.6007 6.8614 7.0454 6.0293 6.0787 5.0277 4.8569 3.718 2.9257 3.8987 2 -0.4622 0.3718 2.3226 0.2081 1.2048 -1.5956 2.2518 -1.4709 1.2835 -1.8354 -2.9287 -2.6485 -1.058 -0.2283 -1.9018 -3.1999 -3.1948 -2.3901 -0.424 0.4955 1.5583 0.4095 -1.5309 -1.6821 2.0799 -0.7243 1.6078 0.8249 1.9278 0.0403 0.4471 1.2904 0.2771 2.8559 -0.5326 0.0118 -0.4706 3.0529 2.4008 -2.3244 -2.6029 3.0796 0.3517 -0.4045 -1.3979 -0.3646 1.1026 -1.8354 -1.3354 4.0285 -2.9085 -1.5766 -2.5425 -3.4085 -0.9776 -1.9454 -3.4085 -1.4451 -0.7257 -0.7914 -2.9085 -2.3742 -1.5029 -2.4669 -2.2311 -1.4988 -0.4906 -0.7587 -3.1498 -3.1909 0.3289 -1.4198 0.3631 -0.4138 -2.0115 -1.6091 -2.2008 -1.7984 -1.1376 1.1396 2.4022 -0.4096 -2.1032 -2.1763 2.4225 1.419 -0.0226 2.7364 -0.3421 -0.5059 -0.3181 1.913 3.0633 3.4738 -1.1998 0.5454 0.3814 -1.0867 -0.6438 3.2744 2.981 2.338 -1.9472 -2.8164 -2.7017 -2.8447 -3.1738 -2.361 0.469 3.0944 3.6994 3.0648 -0.5397 0.1831 -2.0151 -1.4043 0.1494 -0.5877 1.4525 1.6143 0.7526 -0.964 -2.2648 2.8622 4.1646 4.6334 3.8924 -3.4813 -2.7481 1.3776 -0.8727 -3.349 -4.0285 -0.1591 -2.769 -3.7185 -3.9455 -0.6109 -0.3766 -0.1611 -0.2417 -3.1783 -0.6683 -2.6635 -2.3259 -3.303 -2.334 0.3115 -0.1911 -3.6968 -3.7608 0.5802 0.9375 -3.6332 -2.0382 0.9307 -0.2533 -2.6278 -0.9928 -2.4502 -1.2828 -1.3699 -3.5616 -2.1406 6 5 5 6 6 5 5 5 6 6 5 6 5 5 6 6 5 6 5 5 6 5 6 5 6 5 6 6 6 5 5 6 19 20 21 22 23 24 25 26 27 28 29 31 32 33 35 38 43 48 49 52 53 55 56 58 62 63 64 65 66 67 72 77 79 80 81 82 40 41 42 2 7 87 88 91 92 47 95 50 9 123 122 131 132 134 135 138 142 143 146 16 147 148 75 17 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2260 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 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3E00000000000000000000000000000120000000244891224489120040900000001A00000800000D54A0800202080000060080002042000000000020000008080000000811140200210022500005C0000F3003C0E0FC0E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29E,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(E,3S)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethyl-spiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-tetrahydrofuran]-19,48,59-triol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29E,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(E,3S)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>,3<I>S</I>,6<I>R</I>,8<I>S</I>,10<I>R</I>,12<I>S</I>,16<I>R</I>,18<I>R</I>,19<I>R</I>,20<I>S</I>,22<I>R</I>,25<I>S</I>,27<I>R</I>,29<I>E</I>,32<I>S</I>,34<I>R</I>,36<I>S</I>,38<I>R</I>,40<I>S</I>,42<I>R</I>,43<I>S</I>,44<I>S</I>,45<I>R</I>,47<I>S</I>,48<I>S</I>,49<I>S</I>,50<I>R</I>,52<I>S</I>,54<I>R</I>,56<I>R</I>,58<I>S</I>,59<I>R</I>)-16-[(<I>E</I>,3<I>S</I>)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.0<SUP>3,27</SUP>.0<SUP>6,25</SUP>.0<SUP>8,22</SUP>.0<SUP>10,20</SUP>.0<SUP>12,18</SUP>.0<SUP>34,58</SUP>.0<SUP>36,56</SUP>.0<SUP>38,52</SUP>.0<SUP>40,50</SUP>.0<SUP>42,47</SUP>]hexaconta-4,14,23,29-tetraene-45,2&apos;-oxolane]-19,48,59-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29E,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(E,3S)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29E,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(E,3S)-3,4-bis(oxidanyl)but-1-enyl]-43,44,49,54,58-pentamethyl-spiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29E,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(E,3S)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethyl-spiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-tetrahydrofuran]-19,48,59-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C60H86O18/c1-29-22-42-44(25-48-54(75-42)31(3)52(64)58-55(76-48)30(2)32(4)60(78-58)20-9-21-66-60)72-46-27-51-59(5,77-47(46)23-29)50(63)26-45-36(73-51)12-7-6-11-35-37(70-45)16-17-39-38(68-35)18-19-40-43(69-39)24-49-57(74-40)53(65)56-41(71-49)13-8-10-34(67-56)15-14-33(62)28-61/h6-8,10,14-19,29-58,61-65H,9,11-13,20-28H2,1-5H3/b7-6+,15-14+/t29-,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-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RWSYPPRKMNWNII-FWACGEDCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1094.58141589 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C60H86O18 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1095.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2C(CC3C(O2)C(C(C4C(O3)C(C(C5(O4)CCCO5)C)C)O)C)OC6CC7C(C(CC8C(O7)CC=CCC9C(O8)C=CC2C(O9)C=CC3C(O2)CC2C(O3)C(C3C(O2)CC=CC(O3)C=CC(CO)O)O)O)(OC6C1)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@]5(O4)CCCO5)C)C)O)C)O[C@H]6C[C@@H]7[C@]([C@@H](C[C@@H]8[C@@H](O7)C/C=C/C[C@@H]9[C@@H](O8)C=C[C@@H]2[C@@H](O9)C=C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)[C@@H]([C@@H]3[C@@H](O2)CC=C[C@@H](O3)/C=C/[C@@H](CO)O)O)O)(O[C@@H]6C1)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 221 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1094.58141589 78 32 32 0 2 2 0 0 1 -1