70674032 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 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 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 3 4 5 6 7 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 45 45 46 46 46 47 47 47 48 48 48 49 49 50 50 50 53 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 60 60 60 62 62 62 63 63 63 64 64 65 65 65 67 67 67 68 68 69 69 69 71 71 73 73 73 74 74 74 75 75 76 77 79 79 80 80 81 81 82 82 82 83 83 83 84 84 85 85 85 86 86 87 87 88 88 89 89 89 90 90 91 91 92 92 94 96 96 97 97 99 99 101 101 102 102 103 103 104 104 44 51 52 61 66 70 72 78 81 207 93 212 98 213 95 100 216 98 105 217 43 44 57 29 52 142 38 45 145 28 61 146 49 53 157 50 51 160 56 70 174 66 69 176 67 78 181 76 77 183 72 82 186 95 210 211 30 44 106 31 51 107 34 108 109 35 110 111 33 36 112 113 37 114 115 59 60 116 41 117 118 39 119 120 40 121 122 52 54 123 42 124 125 45 126 127 49 128 129 47 130 131 46 132 133 134 135 48 136 137 55 138 139 53 140 141 143 144 58 66 147 148 149 68 150 151 62 152 153 61 63 154 72 155 156 64 158 159 161 162 163 164 165 166 65 167 168 75 169 170 71 76 74 171 172 70 73 173 79 80 78 81 175 77 84 83 177 178 85 179 180 87 88 182 86 90 184 91 185 187 188 89 98 189 95 190 191 92 192 193 194 195 94 196 96 197 97 198 99 199 200 93 201 93 202 94 203 204 100 205 100 206 101 102 103 208 104 209 105 214 105 215 2 2 2 2 2 2 2 2 1 1 1 1 1 1 2 1 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 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 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 28 19 30 44 106 1 1 29 17 31 51 107 1 1 38 18 54 52 123 2 1 50 21 58 66 147 1 1 56 22 63 61 154 2 1 67 24 73 70 173 2 1 69 23 81 78 175 2 1 82 26 89 98 189 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 7.7081 18.09 17.3793 7.9192 17.0488 10.4103 7.3301 14.0159 16.1721 23.6239 3.732 11.107 8.9997 4.5981 2 9.0622 17.876 19.2952 8.5506 13.2921 17.0335 10.0236 15.5605 12.7921 19.3956 6.3301 12.7923 8.4924 16.918 7.4941 16.5219 17.5743 18.3017 6.9446 15.9248 17.805 18.0711 19.0646 17.0776 18.7985 15.1587 17.3082 9.6593 8.6661 18.5679 10.4254 16.5808 11.319 14.2651 16.7467 17.0917 18.1066 12.2921 19.792 16.8114 9.3374 8.1962 17.6649 5.9463 7.3934 8.8374 16.0841 8.5353 18.4671 16.3147 16.2467 11.7988 20.75 14.725 10.8591 19.4157 7.3301 11.5682 15.5873 8.6514 18.4546 19.9927 13.7853 20.9806 21.4774 15.1738 5.4641 12.2956 19.8346 15.8179 20.9885 9.5696 7.8492 5.4641 21.9386 22.4353 20.8305 22.666 21.4074 12.065 9.6857 7.9653 4.5981 4.5981 8.8836 3.732 4.5981 2.866 3.732 2.866 8.054 17.18 7.6371 6.9248 17.1415 15.985 17.005 17.2336 18.871 18.6424 6.6039 16.5332 15.4738 18.3743 18.1457 17.5018 17.7304 18.6136 16.5083 16.7369 19.3678 19.1392 15.7232 14.818 17.8775 17.6489 9.5047 10.1103 17.9986 18.2272 10.4134 10.7661 16.0115 16.2401 11.4503 11.5311 18.327 14.7551 14.0531 19.8892 7.94 17.3086 12.5595 12.364 19.2947 20.0702 17.3807 17.1521 9.2834 7.6592 8.5062 13.364 17.3242 18.1159 17.6441 5.9824 5.3274 5.9103 6.8394 7.6717 7.9475 15.5148 15.7434 8.257 7.9413 16.884 16.6554 12.1544 9.6251 15.3239 15.959 10.9989 11.2275 15.018 15.2466 12.7921 17.9482 19.5783 20.5296 21.3344 6.8671 14.5798 15.2458 6.001 12.8649 12.6363 19.477 16.4212 15.9609 15.2146 21.3462 10.0669 7.28 6.0747 5.6762 22.0816 22.8863 21.0902 22.0248 10.255 7.468 16.4504 3.732 5.135 12.6494 13.3863 23.7669 3.1951 2.3291 3.732 8.5023 2 -2.1066 -3.3201 -0.4473 -5.7306 -6.7977 -8.371 0.5248 -8.7925 -8.4292 -0.3858 -0.4752 -10.7386 -10.7706 -1.9752 2.5248 -1.4752 -2.1066 0.1263 -4.3765 0.6491 -4.3765 -6.9279 -6.9279 -7.9355 -3.8188 -0.9752 -11.138 -3.3782 -2.3934 -3.3201 -1.4752 4.1311 3.4449 -4.1556 -0.6731 5.1042 2.4718 -0.8468 5.7904 1.7856 -0.0303 6.7634 -0.6731 -2.3934 0.8125 -0.0303 7.4497 0.4185 0.4185 -5.3345 -3.3782 -1.1336 0.6491 -1.533 8.4227 -6.2005 -0.9752 -5.7306 -4.0974 -5.0492 -5.3345 9.109 -6.7977 -5.1334 10.082 -6.2005 -7.8194 -1.2462 -7.4774 -7.4774 -5.4304 -0.4752 -8.7925 10.7683 -7.7909 -4.1394 -4.6136 -7.8194 -0.2731 -1.9324 -8.371 -0.4752 -9.4787 -6.3384 11.7413 -4.7048 -8.187 -8.3881 0.5248 0.0137 -1.6456 -6.4297 -0.6726 -5.6129 -10.4518 -9.1802 -9.3813 -0.9752 1.0248 -9.7774 0.5248 2.0248 1.0248 2.5248 2.0248 -3.8166 -1.8315 -2.7168 -3.0745 -1.4992 -1.7852 4.3767 3.6131 3.1993 3.9629 -4.6736 -0.5536 -1.0985 4.8586 5.6222 2.7174 1.9538 -0.4213 6.036 5.2724 1.54 2.3036 0.2263 -0.5483 6.5179 7.2814 -0.0727 -1.0985 1.0581 0.2945 0.5896 -0.5483 7.6952 6.9317 1.0245 -0.1641 -2.5321 0.7983 -0.1641 0.3041 -4.4842 -5.0725 1.2085 0.0333 -1.9032 -2.087 8.1772 8.9407 -6.8182 -1.2852 -0.4383 1.265 -6.2486 -6.1561 -4.4842 -3.4785 -4.0614 -4.7164 -5.3274 -5.6032 -4.7709 9.3545 8.591 -6.2436 -6.9755 9.8364 10.6 -8.3273 -7.4029 -7.6379 -7.4029 -8.5469 -9.3105 11.0138 10.2503 -8.5555 -3.7817 -3.2263 0.1523 -2.5357 -1.2852 -8.5489 -8.9869 -0.1652 -9.7243 -8.9607 -6.8449 11.5983 12.3446 11.8843 -4.1984 -7.8168 -8.1425 0.4172 1.1074 0.6169 -2.0711 -6.9926 -5.6694 -9.4258 -9.7516 -8.9832 -0.0952 2.3348 -11.7413 -10.9602 0.2175 -0.7852 0.7148 3.1448 -11.1409 3.1448 8 8 5 6 5 5 5 8 8 5 8 8 5 8 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 25 25 28 29 38 50 56 64 64 67 68 68 69 71 71 75 75 77 79 80 82 84 86 87 88 90 91 92 96 97 99 99 101 102 103 104 76 77 30 17 18 58 63 71 76 73 79 80 81 77 84 87 88 86 90 91 26 92 94 96 97 93 93 94 100 100 101 102 103 104 105 105 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2640 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 34 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC000000000000000000000000000001600000003060C180000000005801F400001E00100800000D2CE19E063ECEF3C99200A80335F75C0082802031222008D9A1BE6C980A76F6C291B394700866F611D8D8079CCBE08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-8-(3-amino-3-oxo-propyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-26-[[(2S)-3-(4-hydroxyphenyl)-2-(tetradecylamino)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-14-isobutyl-3,6,9,12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-26-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-2-(tetradecylamino)propyl]amino]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[[2-[(2<I>S</I>,5<I>S</I>,8<I>S</I>,11<I>S</I>,14<I>S</I>,26<I>S</I>)-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-26-[[(2<I>S</I>)-3-(4-hydroxyphenyl)-2-(tetradecylamino)propanoyl]amino]-2-(1<I>H</I>-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-26-[[(2S)-3-(4-hydroxyphenyl)-2-(tetradecylamino)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[2-[(2S,5S,8S,11S,14S,26S)-8-(3-azanyl-3-oxidanylidene-propyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-26-[[(2S)-3-(4-hydroxyphenyl)-2-(tetradecylamino)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexakis(oxidanylidene)-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]ethanoylamino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-8-(3-amino-3-keto-propyl)-11-(4-hydroxybenzyl)-26-[[(2S)-3-(4-hydroxyphenyl)-2-(myristylamino)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-14-isobutyl-3,6,9,12,15,27-hexaketo-5-methylol-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C78H112N12O15/c1-4-5-6-7-8-9-10-11-12-13-14-18-41-81-63(44-52-25-31-56(92)32-26-52)73(99)84-61-24-17-19-39-80-40-20-21-42-90(49-70(96)83-67(78(104)105)46-54-29-35-58(94)36-30-54)77(103)66(43-51(2)3)88-74(100)64(45-53-27-33-57(93)34-28-53)86-72(98)62(37-38-69(79)95)85-76(102)68(50-91)89-75(101)65(87-71(61)97)47-55-48-82-60-23-16-15-22-59(55)60/h15-16,22-23,25-36,48,51,61-68,80-82,91-94H,4-14,17-21,24,37-47,49-50H2,1-3H3,(H2,79,95)(H,83,96)(H,84,99)(H,85,102)(H,86,98)(H,87,97)(H,88,100)(H,89,101)(H,104,105)/t61-,62-,63-,64-,65-,66-,67-,68-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UGWUTCFHIUFTOT-PZENOAITSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1456.83701091 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C78H112N12O15 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1457.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCNC(CC1=CC=C(C=C1)O)C(=O)NC2CCCCNCCCCN(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC3=CNC4=CC=CC=C43)CO)CCC(=O)N)CC5=CC=C(C=C5)O)CC(C)C)CC(=O)NC(CC6=CC=C(C=C6)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCN[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@H]2CCCCNCCCCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC3=CNC4=CC=CC=C43)CO)CCC(=O)N)CC5=CC=C(C=C5)O)CC(C)C)CC(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 425 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1456.83701091 105 8 8 0 0 0 0 0 1 -1