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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 1 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 23 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 32 32 32 33 33 33 34 34 34 35 35 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 44 44 44 45 45 45 46 46 46 48 48 49 49 49 50 50 50 51 51 52 52 53 53 53 54 54 54 55 55 56 56 58 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 67 68 68 68 69 69 69 70 70 71 71 72 72 72 73 73 74 74 75 75 75 76 76 78 78 78 78 79 79 80 80 81 81 82 82 82 83 83 83 84 84 84 85 85 86 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 4 30 125 43 131 47 47 48 49 48 147 51 148 56 59 55 157 59 65 57 160 57 60 168 61 170 63 171 66 173 71 178 74 182 77 80 77 81 199 62 166 167 25 29 30 38 26 33 95 27 34 96 28 31 97 32 37 41 35 39 98 31 99 100 101 36 40 102 35 103 104 36 105 106 107 108 109 110 42 111 112 113 114 115 44 45 116 43 117 118 119 120 121 43 122 123 124 46 126 127 128 129 130 47 132 133 52 53 50 54 134 51 57 135 52 136 137 138 55 139 140 56 141 142 58 143 64 144 60 145 146 61 149 66 150 62 151 63 152 65 153 70 154 68 155 67 156 69 158 159 161 162 163 71 164 165 73 169 72 172 74 174 175 76 176 75 177 77 179 180 79 181 80 81 83 183 85 185 84 184 82 186 86 87 187 188 189 190 191 192 193 88 194 195 196 197 89 198 90 200 91 201 92 202 93 203 94 204 94 205 206 7 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 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 2 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 2 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 2 1 2 1 1 1 1 24 25 29 30 38 1 1 25 24 33 26 95 2 1 26 25 27 34 96 1 1 27 26 28 31 97 1 1 28 27 37 32 41 2 1 29 24 39 35 98 2 1 30 2 31 24 99 2 1 32 28 40 36 102 2 1 39 29 44 45 116 1 1 43 3 40 42 124 1 1 48 6 7 52 53 1 1 49 6 54 50 134 2 1 50 49 51 57 135 1 1 51 8 52 50 136 2 1 55 10 58 53 143 2 1 56 9 64 54 144 2 1 59 9 61 11 149 2 1 60 14 66 58 150 2 1 61 15 62 59 151 2 1 62 23 63 61 152 2 1 63 16 62 65 153 1 1 65 11 63 68 155 1 1 66 17 60 67 156 1 1 71 18 72 69 172 2 1 74 19 75 72 177 2 1 78 80 81 83 183 1 1 80 20 84 78 184 2 1 81 22 78 82 186 1 1 82 81 86 87 187 1 1 64 56 154 70 169 73 2 1 73 70 176 76 181 79 2 1 79 76 185 85 194 88 2 1 87 82 198 89 201 91 2 1 88 85 200 90 202 92 2 1 91 89 203 93 205 94 2 1 92 90 204 94 206 93 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 14.5685 8.8887 4.3616 13.59 13.9471 14.3933 14.3933 16.9914 14.3933 12.6613 16.1254 17.8574 16.9914 10.9292 14.3933 17.8574 10.0632 7.4651 5.7331 3.135 4.001 0.5369 16.1254 9.7547 9.7547 8.8887 8.0227 7.1127 10.701 8.8887 8.0227 7.1047 10.701 8.9048 11.2846 8.0067 6.1858 9.7547 11.0116 6.1692 7.1204 5.238 5.2296 11.9901 10.3438 12.3008 13.2793 14.3933 15.2594 16.1254 16.1254 15.2594 13.5273 15.2594 12.6613 14.3933 16.9914 11.7953 15.2594 10.9292 15.2594 16.1254 16.9914 13.5273 16.9914 10.0632 9.1972 17.8574 8.3312 12.6613 7.4651 6.5991 11.7953 5.7331 4.8671 10.9292 4.001 2.269 10.0632 2.269 1.403 1.403 3.135 1.403 9.1972 0.5369 2.269 8.3312 3.135 7.4651 4.001 6.5991 4.8671 5.7331 9.8447 9.6281 8.7588 11.5407 8.3518 7.8106 7.4121 7.1079 10.4499 11.2383 9.1228 9.5139 11.7454 11.7454 7.6094 8.4077 6.5941 5.7959 10.3747 9.7547 9.1347 11.2042 5.7719 6.5702 7.7404 7.1252 6.5004 5.0334 4.6263 4.6945 8.3518 12.0107 12.6039 10.8052 9.9297 9.8823 3.8259 12.2802 11.687 14.5232 16.1254 16.1254 15.6579 14.8608 13.9258 13.1288 15.4714 15.8699 13.1982 14.9303 12.1938 11.3967 14.9303 16.9914 14.7224 10.3923 15.2594 16.6623 16.9914 13.5273 16.9914 10.6001 12.1244 8.7987 9.5957 18.3944 18.1674 18.3944 17.5474 8.7297 7.9326 16.6623 15.5885 10.3923 12.6613 14.3933 18.3944 8.0021 9.5263 6.9976 6.2006 11.7953 5.1962 8.0021 5.2656 4.4685 10.9292 6.27 2.8059 2.269 10.0632 1.403 0.866 2.825 3.672 3.445 1.713 0.866 1.093 9.1972 0.2269 0 0.8469 2.269 0 8.3312 3.135 7.4651 4.001 6.5991 4.8671 5.7331 7.3491 5.0741 0.5218 7.1429 5.448 15.6715 17.6715 17.1715 12.6715 15.6715 12.6715 15.6715 14.1715 15.6715 10.6715 10.6715 18.1715 15.6715 15.6715 17.1715 15.6715 15.6715 9.6715 3.5741 2.5741 2.0741 2.5741 2.0673 3.8789 4.0741 3.5741 1.0257 2.2694 1.0326 3.0741 0.5049 2.6314 4.5741 4.8294 0.476 3.0673 2.1034 1.0185 5.0356 5.5737 5.9861 6.1924 16.6715 15.1715 15.6715 16.6715 17.1715 17.1715 14.1715 16.6715 13.6715 15.1715 17.1715 12.1715 16.6715 11.1715 10.6715 11.1715 14.1715 12.1715 17.1715 16.6715 12.6715 17.1715 13.6715 16.6715 17.1715 14.1715 16.6715 17.1715 13.6715 16.6715 15.6715 14.1715 16.6715 15.1715 14.1715 15.1715 17.1715 13.6715 13.6715 13.6715 14.1715 14.1715 13.6715 13.6715 14.1715 14.1715 13.6715 1.7289 1.6548 2.9991 4.0108 4.3841 4.1568 3.4665 0.1757 1.7025 1.9602 0.4522 1.1481 2.6594 3.4889 0.0289 0.032 3.098 3.1134 4.5741 5.1941 4.5741 5.4187 0 0.0031 3.0625 3.6872 3.072 2.6887 2.002 1.3316 5.3841 4.4159 4.9483 5.9878 6.0352 5.1596 0.8339 6.6058 6.0735 14.7465 15.0515 17.2915 17.6465 17.6465 17.6465 17.6465 13.5889 14.2792 16.3615 13.3615 17.6465 17.6465 17.9815 17.7915 11.8615 16.3615 10.5515 10.3615 10.5515 14.7915 12.7915 17.4815 15.3615 16.1966 16.1966 15.3615 12.1346 12.9815 13.2085 17.6465 17.6465 9.3615 9.3615 15.3615 13.0515 10.0515 10.9815 16.3615 18.4815 17.6465 17.6465 14.7915 16.3615 15.3615 17.6465 17.6465 13.0515 15.3615 15.9815 17.2915 14.7915 15.7915 14.4815 14.6346 14.8615 15.7085 17.7085 17.4815 16.6346 13.0515 14.2085 13.3615 13.1346 13.0515 15.3615 14.7915 14.7915 13.0515 13.0515 14.7915 14.7915 13.0515 5 6 5 6 5 6 6 5 6 6 5 5 5 6 5 5 6 5 6 6 5 6 5 5 5 6 6 5 6 24 25 26 27 28 29 30 32 39 43 48 49 50 51 55 56 59 60 61 62 63 65 66 71 74 78 80 81 82 38 95 96 97 41 98 2 102 45 3 7 134 57 8 10 9 9 14 15 23 16 68 17 18 19 83 84 22 86 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2280 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 22 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07E3E200000000000000000000000000001800000003468C1020000000060C00000001E00100800000F3CF18007020800400600880020D208000000002000000808810000081B141600A10022500007F0000FA003C8ECFCCF8000000000000000C000060000300001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(1<I>R</I>,3<I>S</I>,5<I>R</I>,6<I>R</I>,9<I>R</I>,11<I>R</I>,15<I>S</I>,16<I>R</I>,17<I>R</I>,18<I>S</I>,19<I>E</I>,21<I>E</I>,23<I>E</I>,25<I>E</I>,27<I>E</I>,29<I>E</I>,31<I>E</I>,33<I>R</I>,35<I>S</I>,36<I>R</I>,37<I>S</I>)-33-[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;(4<I>R</I>)-4-[(3<I>R</I>,5<I>R</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]pentanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-15,16,18-trimethyl-1,3,5,6,9,11,17,37-octakis(oxidanyl)-13-oxidanylidene-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-13-keto-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valerate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C47H73NO17.C24H40O4.Na/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56;1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60);14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;;+1/p-1/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+;;/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+;14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m01./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NFHDUMMQBQTVTR-OXEBIIQQSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1337.76245386 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C71H112NNaO21 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1338.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O.CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O.C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 400 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1337.76245386 94 29 29 0 7 7 0 0 3 -1