24846002 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 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54 156 3 1 63 4 11 65 157 3 1 65 13 63 67 160 3 1 67 15 65 69 163 3 1 68 10 12 70 164 3 1 69 16 67 71 165 3 1 70 17 68 72 168 3 1 72 18 70 73 173 3 1 73 19 72 74 174 3 1 74 12 73 76 175 3 1 82 46 84 85 188 3 1 83 45 81 91 189 3 1 84 24 82 87 190 3 1 86 22 23 85 193 3 1 87 22 84 93 194 3 1 88 23 89 92 195 1 1 89 48 88 105 196 3 1 95 47 106 108 203 1 1 96 28 97 98 204 3 1 97 29 96 99 205 3 1 98 30 96 102 206 3 1 99 25 97 114 207 3 1 102 25 26 98 212 3 1 111 49 115 131 218 1 1 112 50 125 107 219 2 1 122 35 124 119 226 2 1 124 51 129 122 228 2 1 139 52 137 141 244 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 6.3333 4.6012 7.1993 6.3333 4.6012 4.6012 8.0653 2.8692 4.6012 5.4672 5.4672 5.1665 8.0653 2.8692 8.0653 6.3333 3.4976 2.212 2.8961 9.7916 8.0711 12.3666 13.2326 9.7685 18.3999 17.5339 13.2446 20.998 20.998 19.266 14.9531 13.2446 9.792 20.132 7.1052 16.6794 15.3242 19.2602 10.6576 14.1172 13.6425 14.0987 9.2916 14.0986 11.5121 9.7685 12.3724 14.0929 15.8134 9.7916 8.9313 10.4086 5.4672 6.3333 5.4672 4.6012 5.4672 3.7352 5.4672 6.3333 3.7352 7.1993 6.3333 6.3333 7.1993 2.8692 7.1993 4.8245 6.3333 3.8396 5.4672 3.1969 3.5389 4.5237 8.9313 4.8657 9.7916 8.9314 10.6519 9.7916 10.6519 10.6346 11.5121 10.6346 11.5006 12.3666 11.5006 13.2326 14.0929 10.6519 12.3724 12.3724 11.5006 8.0711 13.2326 20.132 20.132 19.266 19.266 10.6519 11.5121 18.3999 11.5121 12.3724 14.9531 13.2326 10.6519 14.0929 8.9313 7.2108 15.8134 10.6518 16.6736 19.266 16.6737 15.8134 17.5339 14.9531 8.0711 8.9314 7.2108 8.0711 14.0929 8.9313 11.5121 15.8134 17.5339 18.3942 9.7916 14.9531 15.0891 18.3942 11.5121 12.3724 12.3724 13.2326 9.7916 13.2326 10.6519 14.0986 11.5121 13.2326 12.3724 11.5121 13.2326 12.3724 5.4672 5.7963 5.4672 4.0643 4.9303 3.1983 5.4672 6.8702 3.7352 7.1993 6.8702 6.9438 6.5453 7.7362 2.2586 2.6571 7.1993 4.6124 5.7963 4.0643 4.0643 3.2291 2.3322 4.6012 4.8567 5.2552 2.7983 2.9283 5.1343 8.6022 2.3322 8.0653 5.4483 5.0778 4.2831 5.7963 2.887 2 2.2855 11.1888 9.7916 10.6346 11.5121 10.0976 11.8991 11.1021 12.3666 12.0375 13.7696 13.3568 12.049 10.8806 11.5006 12.1206 9.2316 9.7685 12.4965 20.6689 20.132 18.729 18.729 11.8391 14.6391 10.1149 11.5121 17.863 11.5121 12.9093 9.7685 9.4683 6.6739 15.3858 11.3805 16.3503 19.0539 18.6554 14.9531 9.4683 6.6739 7.6327 13.5559 8.1952 21.5349 21.5349 19.8029 9.2551 17.5339 18.9311 14.9531 20.132 8.3944 10.9752 12.3724 6.9447 16.6794 14.8751 19.7971 10.822 14.4086 14.6356 13.7886 14.6356 12.3724 10.8541 9.9774 10.9752 12.3724 14.0986 -2.3767 -2.3767 0.1233 -4.3767 -5.3767 -1.3767 -1.3767 -4.3767 0.6233 2.1233 -5.8767 3.829 -5.3767 -1.3767 -7.3767 -8.3767 1.776 3.3081 5.1875 -2.3667 0.6133 -6.8534 -5.3534 -7.3534 1.6233 0.1233 0.6057 0.1233 2.1233 -0.8767 -5.3534 -3.3666 1.5928 3.6233 4.8455 0.6167 -1.2018 -2.8667 5.0867 -1.9387 5.4882 3.0933 7.4394 8.0667 1.6067 -5.3534 -0.8767 -2.8634 -3.8567 3.5933 6.0767 7.0466 -3.8767 -1.3767 -2.8767 -4.3767 -0.8767 -3.8767 0.1233 0.6233 -2.8767 -0.8767 -5.3767 1.6233 -5.8767 -2.3767 -6.8767 2.8894 -7.3767 2.7157 -6.8767 3.4818 4.4214 4.5951 -0.8767 5.5348 -1.3734 0.1166 -0.8767 0.6133 0.1167 -5.8534 0.6133 -6.8534 -5.3534 -5.8534 -7.3534 -4.3534 -3.8567 -2.8634 0.1167 -3.8567 -8.3534 1.6067 -1.3734 0.6233 1.6233 0.1233 2.1233 -3.8567 -2.3667 0.6233 -4.3534 -2.8634 -4.3534 -2.3667 2.1033 -0.8767 2.1033 2.1033 -2.8634 3.0967 -1.3734 3.1233 -2.3667 -0.8767 -0.8767 -1.3733 3.5933 3.0967 3.0967 4.5867 0.1167 5.0833 3.5933 0.1167 -2.8634 -1.3733 4.5867 0.6133 -2.1738 -2.3667 4.5867 3.0967 5.0834 3.5933 6.5734 4.5867 6.0767 5.0867 6.5734 6.5734 6.0767 7.5667 7.5667 8.0634 -4.4967 -1.6867 -2.2567 -4.6867 -0.5667 -3.5667 0.7433 0.9333 -2.2567 -1.4967 -5.0667 1.5156 2.2059 -6.1867 -2.269 -2.9593 -7.4967 2.3068 -7.6867 -5.6867 -1.0667 2.608 -4.0667 1.2433 -6.769 -7.4593 3.9567 4.3138 4.7028 -5.6867 -1.0667 -7.9967 5.3227 6.1174 5.7468 -8.6867 1.6684 2.7255 5.0798 -1.1867 1.2333 -5.2334 -0.2367 -6.5434 -4.8784 -4.8784 -5.2334 -7.6634 -4.6634 -3.4317 1.9167 -8.3534 -8.9734 -8.3534 -5.6634 -4.7334 -1.7984 0.9333 2.2433 -0.1867 2.4333 -1.193 -3.1566 -4.1667 -1.7467 0.9333 -4.9734 -2.5534 -7.9734 1.7933 1.7933 -3.3123 2.6591 -4.1667 3.7059 3.0157 -1.9933 3.4067 3.4067 5.0251 0.4267 5.5083 0.4333 1.8133 -1.1867 3.9041 -3.4834 -1.0633 1.2333 4.2433 6.3867 4.8967 2.4767 5.4444 1.2366 -0.7743 -2.5567 6.6729 4.5497 5.3967 5.6236 3.4034 5.4567 7.4779 7.4921 7.8767 8.6834 8.6867 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 3 3 3 3 3 6 3 8 8 8 8 8 8 5 3 3 3 3 8 8 3 8 8 8 8 6 6 8 8 8 8 8 8 8 8 5 8 6 8 8 8 8 8 8 8 8 8 6 8 8 8 8 8 8 53 54 55 56 57 58 59 60 61 62 63 65 67 68 69 70 72 73 74 75 75 77 78 79 80 82 83 84 86 87 88 89 90 90 92 92 94 94 95 96 97 98 99 100 101 102 108 108 109 110 111 112 113 113 115 116 116 117 119 119 122 123 124 125 125 126 127 128 133 134 135 136 139 141 141 142 142 144 145 4 1 1 5 6 8 9 64 66 7 4 13 15 10 16 17 18 19 76 77 78 79 80 81 81 46 189 24 23 93 23 196 100 101 103 104 109 110 203 28 29 30 114 103 104 26 118 123 120 121 131 219 115 117 127 118 126 128 120 121 35 130 228 133 134 130 132 132 135 136 138 138 52 143 144 143 145 146 146 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4390 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 30 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 00000371F07FFE000000000000000000000000000000000000003468D1A34000000000015400001E00100800000C3CF19807320E82C00600880221D218008208002020000888818E8C881F773686B53BB7782BE7F6159FB807F8FCFFCEE000030800184000C000061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,18R,19R,22R,34S,40R,52S)-22-amino-2-(4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl)oxy-64-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,18R,19R,22R,34S,40R,52S)-22-amino-2-[(4-amino-5-hydroxy-6-methyl-2-oxanyl)oxy]-64-[[3-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-2-oxanyl)oxy]-2-oxanyl]oxy]-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxymethyl]-2-oxanyl]oxy]-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-heneicosaene-52-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,18<I>R</I>,19<I>R</I>,22<I>R</I>,34<I>S</I>,40<I>R</I>,52<I>S</I>)-22-amino-2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-64-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.2<SUP>3,6</SUP>.2<SUP>14,17</SUP>.2<SUP>19,34</SUP>.1<SUP>8,12</SUP>.1<SUP>23,27</SUP>.1<SUP>29,33</SUP>.1<SUP>41,45</SUP>.0<SUP>10,37</SUP>.0<SUP>46,51</SUP>]hexahexaconta-3(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,18R,19R,22R,34S,40R,52S)-22-amino-2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-64-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,18R,19R,22R,34S,40R,52S)-22-azanyl-2-(4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl)oxy-64-[3-[6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-[3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-6-[[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-4,5-bis(oxidanyl)oxan-2-yl]oxy-47-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-30-methyl-18,26,31,44,49-pentakis(oxidanyl)-21,35,38,54,56,59-hexakis(oxidanylidene)-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,18R,19R,22R,34S,40R,52S)-22-amino-2-(4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl)oxy-64-[3-[4,5-dihydroxy-6-methylol-3-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-18,26,31,44,49-pentahydroxy-21,35,38,54,56,59-hexaketo-30-methyl-47-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-heneicosaene-52-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C94H108N8O44/c1-29-46(108)17-36-19-48(29)138-49-18-34(8-15-45(49)107)58(96)83(124)101-63-67(112)32-4-10-39(11-5-32)136-51-20-37-21-52(80(51)144-94-82(75(120)71(116)55(142-94)28-133-90-77(122)72(117)66(111)31(3)135-90)146-93-81(74(119)70(115)54(26-104)141-93)145-91-76(121)68(113)47(109)27-132-91)137-40-12-6-33(7-13-40)79(143-56-24-43(95)65(110)30(2)134-56)64-88(129)100-62(89(130)131)42-22-38(105)23-50(139-92-78(123)73(118)69(114)53(25-103)140-92)57(42)41-16-35(9-14-44(41)106)59(84(125)102-64)97-86(127)61(37)98-85(126)60(36)99-87(63)128/h4-23,30-31,43,47,53-56,58-79,81-82,90-94,103-123H,24-28,95-96H2,1-3H3,(H,97,127)(H,98,126)(H,99,128)(H,100,129)(H,101,124)(H,102,125)(H,130,131)/t30?,31?,43?,47?,53?,54?,55?,56?,58-,59-,60+,61?,62+,63-,64?,65?,66?,67-,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79-,81?,82?,90?,91?,92?,93?,94?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TYEPQLJNLZKGBN-VTLLWPHHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -9.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2053.6492936 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C94H108N8O44 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2053.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(C(CC(O1)OC2C3C(=O)NC(C4=C(C(=CC(=C4)O)OC5C(C(C(C(O5)CO)O)O)O)C6=C(C=CC(=C6)C(C(=O)N3)NC(=O)C7C8=CC(=C(C(=C8)OC9=CC=C2C=C9)OC1C(C(C(C(O1)COC1C(C(C(C(O1)C)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(CO1)O)O)O)OC1=CC=C(C=C1)C(C1C(=O)NC(C2=CC(=C(C(=C2)OC2=C(C=CC(=C2)C(C(=O)N1)N)O)C)O)C(=O)N7)O)O)C(=O)O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(C(CC(O1)O[C@H]2C3C(=O)N[C@@H](C4=C(C(=CC(=C4)O)OC5C(C(C(C(O5)CO)O)O)O)C6=C(C=CC(=C6)[C@H](C(=O)N3)NC(=O)C7C8=CC(=C(C(=C8)OC9=CC=C2C=C9)OC1C(C(C(C(O1)COC1C(C(C(C(O1)C)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(CO1)O)O)O)OC1=CC=C(C=C1)[C@H]([C@@H]1C(=O)N[C@@H](C2=CC(=C(C(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N1)N)O)C)O)C(=O)N7)O)O)C(=O)O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 827 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2052.6459387 146 37 7 30 0 0 0 0 1 -1