11980983 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 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9 9 10 11 12 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 27 28 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 35 35 36 36 37 38 38 38 39 39 40 40 40 41 42 42 43 44 44 44 45 45 45 46 46 46 47 48 49 49 49 50 51 52 52 53 53 54 54 54 55 55 56 56 57 57 58 58 59 59 60 61 61 62 62 63 63 64 65 65 66 66 67 67 68 69 69 70 70 71 71 72 72 73 74 74 74 75 75 75 76 76 76 77 77 78 78 79 79 80 81 82 82 83 83 84 84 85 87 88 89 89 91 91 91 92 92 92 93 93 93 94 94 94 95 95 95 96 96 96 97 97 98 98 98 99 99 99 96 186 30 36 28 47 31 48 32 122 33 123 41 50 37 42 51 47 48 50 51 53 139 64 81 92 85 93 86 94 90 95 87 88 100 187 100 57 64 141 74 88 157 97 184 185 28 29 31 101 30 36 33 37 40 34 102 32 103 35 38 34 104 105 106 39 44 45 107 108 41 42 109 110 41 43 111 112 113 114 43 115 46 116 117 118 119 120 121 124 125 126 49 52 127 128 129 54 53 55 56 57 130 131 132 133 58 134 59 135 61 136 60 137 60 138 140 62 63 65 142 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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 13.6206 14.1195 15.289 15.9769 16.4533 11.4674 12.5157 11.8402 16.5587 16.575 17.3957 13.7405 15.3339 17.9729 16.2305 3.9713 5.6547 7.5002 0.8872 1.2956 5.5977 17.0847 16.2187 15.7822 4.0371 15.3527 14.1467 14.2986 13.2228 13.4771 15.0706 15.4533 12.3868 12.5148 15.0706 14.9477 12.8402 16.1264 14.1467 12.299 13.2228 15.8516 14.8884 15.3682 16.1814 14.6609 15.597 16.9731 14.9272 12.7746 16.2999 17.5467 17.007 12.0674 17.1241 18.5429 16.7482 17.6978 19.1165 18.6939 17.4553 18.4212 17.1964 15.5234 19.1283 17.9036 14.5575 18.8695 13.8504 14.2987 12.8845 13.3327 12.6256 4.471 5.471 6.0945 3.8475 5.872 4.971 4.0701 4.8772 6.7416 2.961 3.4534 5.7333 6.6718 2.0791 4.6005 2.4726 1.8621 4.1666 3.885 6.4788 8.3994 0.5925 14.4866 15.3527 13.9866 14.9866 16.2187 14.932 12.9609 15.6484 11.8913 11.8955 12.379 15.3296 15.4357 16.5009 16.6811 12.5362 11.7262 12.0617 13.3438 16.4517 15.9671 15.5287 14.7694 16.3419 16.7803 16.0209 16.7633 10.9712 15.2647 14.5199 14.0572 14.4668 14.5118 15.3875 17.1674 12.5059 11.629 11.629 16.5065 18.8049 16.5877 17.4358 19.7341 18.1334 19.0496 15.3438 18.5817 16.5976 19.7272 17.7431 19.3079 14.0108 14.7371 12.446 13.1723 12.0268 4.8009 6.0296 5.3331 6.6531 6.4811 3.4189 7.297 2.9577 3.7194 2.2021 4.7252 3.8976 3.608 3.2673 3.8315 4.5027 6.1275 6.9897 6.83 8.6706 8.957 8.1283 0 0.4097 1.1849 15.8896 14.5236 13.6766 13.4497 14.4497 15.2966 15.5236 15.8896 14.8157 13.0837 17.6216 0.903 5.7846 7.3941 8.2465 9.593 8.4412 11.224 9.593 12.005 6.2338 9.24 12.4487 13.2297 13.4192 16.5758 6.6786 5.5117 6.4004 8.3597 10.1601 11.9825 1.903 0.403 14.9028 11.231 2.903 8.2864 7.2559 8.6691 6.6155 8.6691 9.593 8.0478 7.0141 10.5169 6.4303 9.593 10.3347 10.8996 9.0518 10.5169 11.2979 11.5727 11.6277 10.8145 12.5465 6.4427 8.3336 5.7003 12.1899 12.9709 7.5145 13.678 12.897 6.6082 7.6017 14.6439 5.7891 6.7826 5.8763 15.351 15.0922 16.317 15.8687 15.7993 17.0241 16.1275 16.7653 15.4204 17.0934 15.6792 17.3522 16.6451 10.33 10.33 9.5482 9.5482 8.5733 8.1394 8.5733 7.102 7.9998 9.9678 7.8106 6.5086 6.9606 9.5387 12.0573 7.8146 8.5822 12.9582 5.6823 4.9452 6.8378 7.4041 1.403 1.903 2.269 0.5369 1.403 7.9612 5.9402 8.8938 7.6752 7.0443 6.4092 5.9419 6.8129 9.8406 10.6118 9.6246 9.2891 8.479 11.125 11.1422 11.4672 12.2266 11.7882 10.2157 10.975 11.4134 10.1299 8.0695 12.6875 13.1502 12.4054 6.1156 5.24 5.285 13.0791 13.3354 13.3354 12.4586 6.5541 8.1637 15.2428 5.2271 6.8367 12.8203 5.3684 14.4643 14.4933 16.4774 15.6389 17.6229 17.2037 14.8215 17.5318 15.2408 17.9511 16.8056 10.855 10.5991 10.9345 9.2792 10.0329 11.2773 8.2753 10.5878 7.2506 7.2567 13.2272 13.5168 12.6892 5.7358 5.0646 5.6288 4.4343 4.594 5.4561 6.2802 7.109 7.3954 7.5868 6.8116 7.2214 2.213 2.579 2.8059 1.959 0.2269 0 0.8469 3.213 3.213 1.213 1.593 5 5 6 5 5 6 6 6 5 8 8 5 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 5 27 28 29 30 31 32 33 41 42 52 52 53 55 56 57 58 59 61 61 62 63 65 66 67 67 69 70 71 72 74 77 77 78 78 79 80 81 82 83 84 85 87 89 97 101 3 40 102 4 5 6 7 9 55 56 14 58 59 24 60 60 62 63 65 66 68 68 69 70 71 72 73 73 25 80 83 79 82 81 84 85 86 87 89 86 90 90 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2660 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 24 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F3E004000000000000000000000004800000000003060C18306081A2000815400001E04100800000F7CE1D806320E82C006048802A1D21802820800242000088881CE8CC80F373E84B51F86712A67F6159BA987DAFCFFCFA0000108001840004200061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-methyl-3-sulfanyl-butanoic acid;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetoxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenyl-propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-mercapto-3-methylbutanoic acid;benzoic acid [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-1-oxo-3-phenylpropoxy]-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] ester;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-3-methyl-3-sulfanylbutanoic acid;[(1<I>S</I>,2<I>S</I>,3<I>R</I>,4<I>S</I>,7<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>R</I>,15<I>S</I>)-4,12-diacetyloxy-15-[(2<I>R</I>,3<I>S</I>)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0<SUP>3,10</SUP>.0<SUP>4,7</SUP>]heptadec-13-en-2-yl] benzoate;<I>N</I>-[(7<I>S</I>)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5<I>H</I>-benzo[a]heptalen-7-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-3-methyl-3-sulfanyl-butanoic acid;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,17,17-tetramethyl-1,9-bis(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;N-[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-mercapto-3-methyl-butyric acid;benzoic acid [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetoxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenyl-propanoyl]oxy-1,9-dihydroxy-11-keto-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] ester;N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C47H51NO14.C22H25NO6.C5H11NO2S/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5;1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16;1-5(2,9)3(6)4(7)8/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54);7,9-11,16H,6,8H2,1-5H3,(H,23,24);3,9H,6H2,1-2H3,(H,7,8)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+;16-;3-/m000/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BSPZHQUQLDSFHT-FBXFINDGSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1401.55019259 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C74H87N3O22S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1402.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C.CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC.CC(C)(C(C(=O)O)N)S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C.CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC.CC(C)([C@H](C(=O)O)N)S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 369 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1401.55019259 100 13 13 0 0 0 0 0 3 -1