44242782 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 -1 19 1 1 1 2 3 3 4 4 5 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 36 37 37 37 38 38 39 39 39 40 40 40 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 48 48 48 49 49 49 51 51 52 52 52 53 53 53 54 54 54 55 55 56 56 57 57 57 58 58 59 59 59 60 60 60 61 61 61 62 62 63 63 64 64 65 65 65 66 66 66 67 68 68 68 69 70 70 71 71 73 73 74 74 75 75 75 76 35 51 36 51 66 50 138 50 55 71 19 63 153 67 154 69 71 75 72 157 72 73 160 74 161 76 162 77 163 77 52 59 61 56 58 69 23 24 26 37 23 25 33 39 36 78 29 32 40 27 28 79 28 80 81 35 45 46 82 83 30 41 31 42 84 34 43 48 34 85 86 38 87 88 89 90 38 91 41 92 93 94 95 96 97 98 99 100 101 102 103 44 104 105 47 106 107 47 49 50 108 109 110 111 112 113 114 115 116 117 118 119 120 121 55 122 53 54 123 56 57 124 58 60 125 63 126 65 127 62 128 129 130 131 62 132 133 64 134 135 64 136 137 139 140 67 143 141 142 68 144 145 67 72 146 147 70 148 149 70 150 151 73 152 74 155 76 156 76 77 158 159 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 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 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 19 7 52 59 61 3 1 21 23 26 24 37 2 1 22 23 33 25 39 2 1 23 21 22 36 78 1 1 24 21 29 32 40 1 1 25 22 28 27 79 2 1 30 29 31 42 84 1 1 31 30 34 43 48 1 1 35 1 38 27 91 2 1 44 42 47 49 50 1 1 51 1 3 55 122 1 1 52 19 54 53 123 2 1 53 52 56 57 124 1 1 54 52 60 58 125 2 1 55 6 51 63 126 1 1 56 20 53 65 127 1 1 63 8 67 55 143 2 1 66 3 67 72 146 1 1 67 9 63 66 147 1 1 71 6 73 11 152 2 1 73 14 71 74 155 1 1 74 15 76 73 156 2 1 75 11 76 77 158 1 1 76 16 74 75 159 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 13.4047 11.7097 11.6727 12.4124 10.9259 13.4047 5.9247 11.6727 9.9406 1.5285 12.5387 9.0746 9.9406 15.1368 15.1368 13.4047 11.6727 10.8067 5.0529 2.4109 14.3058 13.4297 13.4417 14.3019 14.3297 15.2177 14.3423 15.2298 13.434 13.4139 14.3099 15.21 12.4797 15.214 13.4047 12.5738 15.2899 12.4672 12.5656 15.2874 12.5699 12.46 14.3141 12.4391 15.3422 14.8489 13.3724 15.1701 11.4392 11.9258 12.5387 4.1429 3.2769 4.1429 12.5387 2.4109 3.2608 3.2769 5.061 5.0011 5.8922 4.1589 11.6727 5.8666 1.5169 10.8067 10.8067 0.6109 1.5169 0.6109 13.4047 9.9406 14.2708 14.2708 12.5387 13.4047 11.6727 14.1762 15.0691 15.8298 15.42 15.4456 15.8394 12.6878 15.4168 15.8212 12.2775 11.8677 15.8244 15.4253 13.9423 15.3999 15.9001 15.1799 11.8576 12.2514 12.8776 12.0298 12.2535 15.1821 15.8984 15.3927 12.0318 11.8472 12.2622 14.9245 14.5254 15.347 15.9622 15.3375 14.3144 15.1631 15.3835 13.7679 12.9696 15.4863 15.7034 14.8539 11.4296 10.8193 11.4488 12.5387 4.1429 2.5375 4.1424 13.0756 2.4174 3.0428 2.6517 2.8784 3.6754 5.671 5.2745 4.6001 5.3952 6.4993 6.124 12.0941 4.5562 3.7579 6.0684 6.4794 12.2096 1.9215 1.1233 10.8067 10.2697 0.4018 0 0 0.4018 13.9417 11.1357 9.9406 14.8077 14.2708 8.5377 12.0018 12.8678 15.1368 15.6737 13.9417 12.2096 6.31 10.5002 6.31 16.8819 15.9928 4.31 9.6985 3.31 4.31 6.1671 2.81 5.81 7.31 3.31 1.31 0.31 0.31 1.81 9.2085 7.7017 11.0102 9.4653 10.5069 12.0102 8.941 10.5069 7.8561 9.4653 12.5069 13.5483 14.0795 12.5206 8.941 13.5622 7.31 11.0035 11.1877 7.8561 9.9687 11.8404 12.0035 14.0653 15.1645 15.1501 7.8638 6.994 15.7034 14.5895 15.1346 16.0083 5.81 8.7017 9.2017 7.7017 4.81 8.7017 10.2432 7.2017 10.2501 7.2048 8.6803 10.7709 4.31 7.6889 9.2363 5.81 4.81 8.7225 7.167 7.6809 3.31 6.31 2.81 1.81 1.81 1.31 1.31 10.0791 8.5217 10.4079 11.093 8.8841 9.5785 13.1064 11.9361 12.6243 9.5271 8.842 13.4537 14.1451 7.001 10.5775 11.2977 11.7978 7.9693 7.2749 10.5044 10.2807 9.4329 11.2294 11.7351 12.4514 12.3115 14.1596 13.4776 15.0561 15.7474 7.2438 7.8686 8.4838 6.6798 6.4594 7.3081 16.1809 16.1747 14.0562 14.9057 15.1228 15.7546 15.1251 14.5147 6.43 9.5517 9.621 6.8517 5.12 9.5516 10.8236 10.1277 6.7267 6.7267 10.1393 10.8322 6.7319 6.7261 8.5544 9.2554 17.414 11.2469 11.2438 7.1027 7.7833 4 9.7061 9.7154 6.43 5.12 9.3062 8.6164 7.787 7.0972 3.62 3 3.69 2.5 1.19 6.12 2.12 1 3.93 1.62 0 0 3 5 5 6 6 6 5 5 5 6 6 6 6 6 6 5 5 5 6 5 6 5 5 6 19 21 22 23 24 25 30 31 35 44 51 52 53 54 55 56 63 66 67 71 73 74 75 76 7 37 39 78 40 79 84 48 1 49 1 123 124 125 6 127 8 72 9 6 14 15 77 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 2130 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07F3E000000000000000000000000000000000000003C78F1E24000000000F00000001E00040800000F3CF180070208031006008802A1D2180200000020000020080148004811101600C10426400005A6008F0103DAEDFCDF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;(1R,2R,9S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid;(1R,2R,9S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-2-[[(3<I>S</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>S</I>,11<I>S</I>,12<I>a</I><I>R</I>,14<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-11-carboxy-4,4,6<I>a</I>,6<I>b</I>,8<I>a</I>,11,14<I>b</I>-heptamethyl-14-oxo-2,3,4<I>a</I>,5,6,7,8,9,10,12,12<I>a</I>,14<I>a</I>-dodecahydro-1<I>H</I>-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(1<I>R</I>,2<I>R</I>,9<I>S</I>,17<I>S</I>)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.0<SUP>2,7</SUP>.0<SUP>13,17</SUP>]heptadecan-6-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(1R,2R,9S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid;(1R,2R,9S,17S)-13-oxidanidyl-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;(1R,2R,9S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C42H62O16.C15H24N2O2/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);11-13,15H,1-10H2/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;11-,12+,13+,15-,17?/m00/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WRAYTLRLOLUYDJ-MZOXSASHSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1086.58756390 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C57H86N2O18 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1087.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.C1C[C@@H]2[C@H]3CCC[N+]4([C@H]3[C@@H](CCC4)CN2C(=O)C1)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 305 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1086.58756390 77 24 23 1 0 0 0 0 2 -1