70692695 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 24 24 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 32 32 32 33 33 33 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 40 40 40 41 41 42 43 43 43 44 44 44 45 45 46 46 46 47 47 48 48 48 49 50 50 51 51 52 52 52 53 53 53 54 54 54 55 55 56 56 57 58 58 59 59 60 60 61 61 61 62 62 62 63 63 64 65 65 65 66 67 67 69 69 69 70 70 71 71 72 73 73 73 74 75 76 76 77 77 78 78 78 79 79 79 80 80 81 81 81 39 120 41 55 45 57 49 56 50 127 51 129 55 61 56 65 58 67 57 59 142 60 144 63 72 64 148 66 75 67 73 68 152 68 70 154 71 157 72 74 161 75 77 166 26 28 30 40 27 37 82 29 38 44 31 36 46 34 35 83 34 84 85 32 42 33 43 86 39 45 50 87 88 41 51 52 39 89 90 42 91 92 47 93 94 95 96 97 98 47 99 100 48 101 102 103 104 105 49 106 107 108 109 110 111 49 53 54 112 113 114 115 116 117 118 119 121 122 123 124 125 126 58 128 59 130 62 60 131 63 132 64 133 64 68 134 135 136 137 66 138 139 66 69 140 141 70 143 145 146 147 71 149 74 150 76 74 77 151 153 78 79 80 155 156 158 159 160 162 163 164 81 165 167 168 169 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 2 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 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 25 26 30 28 40 2 1 26 25 27 37 82 1 1 27 26 38 29 44 2 1 28 25 31 36 46 1 1 29 27 34 35 83 1 1 32 31 33 43 86 1 1 33 32 39 45 50 1 1 35 29 51 41 52 2 1 39 1 33 36 95 1 1 41 2 47 35 99 2 1 45 3 49 33 106 2 1 49 4 45 48 112 1 1 55 2 58 7 128 2 1 56 4 59 8 130 2 1 58 9 55 60 131 1 1 59 11 56 63 132 1 1 60 12 64 58 133 2 1 61 7 64 68 134 1 1 63 13 66 59 138 2 1 64 14 60 61 139 1 1 65 8 66 69 140 1 1 66 15 65 63 141 2 1 67 9 70 16 143 2 1 70 19 67 71 149 1 1 71 20 74 70 150 2 1 73 16 74 77 151 1 1 74 22 71 73 153 1 1 76 72 79 80 81 165 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 9.6763 6.8671 8.7612 6.827 8.0533 9.3112 5.135 8.559 6.8671 10.3437 6.8116 5.135 8.5359 3.403 10.2756 6.001 2.5369 3.403 8.5991 8.5991 10.2679 6.8671 11.1531 5.135 7.7681 6.904 6.892 7.7643 7.792 8.6801 6.8963 6.8762 7.7722 8.6921 7.8046 8.6723 6.0361 5.9421 8.6763 8.7522 6.8671 6.0322 5.9223 6.0279 7.7764 8.7497 5.9295 5.9014 6.8347 8.4061 8.8046 8.3113 4.9015 5.3881 6.001 7.6892 9.7009 6.001 7.6814 5.135 4.269 10.467 8.5436 4.269 9.4212 9.4134 6.8671 3.403 10.291 7.7331 7.7331 9.398 6.001 6.8671 11.1454 9.3903 5.135 12.0076 8.5205 10.2525 11.1223 7.6385 8.5314 9.2921 8.8824 6.1502 8.9079 9.3017 8.8791 9.2836 5.4251 5.8263 5.7398 5.33 8.8356 8.8623 9.3624 8.6422 7.4046 5.4941 5.3095 5.7246 6.34 5.4922 5.7158 7.8829 8.6444 9.3607 8.855 5.3199 5.7137 7.3698 8.8101 8.9395 9.3855 8.6922 7.7767 8.6254 8.8458 9.9863 4.892 4.2816 4.9111 5.9202 5.0699 4.856 7.4415 6.001 9.9312 7.6939 6.001 7.6767 4.5981 4.269 10.8655 10.9419 10.0684 9.0781 3.732 9.4259 9.9528 6.8068 7.404 4.5981 9.9852 10.8303 10.5969 3.403 8.27 7.7331 5.4641 2 7.404 9.136 4.923 4.5244 8.5991 12.3217 12.5421 11.6935 7.404 8.8263 7.9812 8.2146 10.2477 4.5981 10.8165 11.6616 11.4282 2.3872 -4.8649 4.1632 5.5284 4.6137 -4.1733 -4.8649 5.5418 -6.8649 3.0551 7.5284 -7.8649 8.5417 -6.8649 7.555 -8.3649 -5.3649 -3.8649 -7.8649 -9.8649 8.555 -10.8649 6.0618 -10.8649 -0.1647 -0.6681 -1.7096 0.8353 -2.2339 -0.6681 1.3319 2.3734 2.9046 -1.7096 -3.3188 1.3456 -0.1714 -2.2339 2.3872 0.0127 -3.8649 0.8286 2.8903 -1.2063 3.9896 0.6654 -3.3188 3.9751 4.5284 3.678 -3.3111 -4.181 3.9597 4.8333 -5.3649 6.0351 3.8212 -6.3649 7.035 -6.8649 -5.3649 4.464 7.5417 -6.3649 6.0484 7.0484 -7.8649 -4.8649 5.5551 -8.3649 -9.3649 9.0483 -9.3649 -9.8649 7.0617 10.0483 -9.8649 7.5684 10.5416 10.555 10.0617 -1.0959 -2.6532 -0.7671 -0.082 1.9315 -2.2908 -1.5965 0.7611 1.4494 -0.0661 -0.7548 -1.6478 -2.3329 2.9864 -0.5974 0.1227 0.6229 -4.1739 1.1365 2.9846 2.3027 -0.6705 -0.8942 -1.742 4.6004 0.0544 0.5601 1.2764 -3.2057 -3.9001 4.8415 3.2077 3.9942 -3.0946 -2.7014 -4.4951 -4.7155 -3.8668 1.8503 4.5796 3.9501 3.3398 5.1516 5.3654 4.5151 4.7143 -4.7449 -4.1685 5.4151 -6.9849 7.655 -7.1749 -4.7449 3.989 4.8625 4.9389 7.8558 -6.0549 5.4284 6.7425 8.1483 -7.5549 -8.1749 5.0158 5.2493 6.0944 -7.4849 -8.6749 -9.9849 -9.0549 -5.0549 -10.1749 -8.1749 -9.2823 -9.9726 -10.4849 7.0339 7.8825 8.1029 -11.1749 11.0809 10.8475 10.0023 11.1749 -11.1749 9.5223 9.7558 10.601 5 6 5 6 6 5 5 6 6 5 6 5 5 5 6 6 5 5 5 6 5 5 5 6 5 5 6 25 26 27 28 29 32 33 35 39 41 45 49 55 56 58 59 60 61 63 64 65 66 67 70 71 73 74 40 82 44 46 83 86 50 52 1 2 3 4 2 4 9 11 12 68 13 14 69 15 9 19 20 77 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 2400 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 24 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3E000000000000000000000000000000000000003468D1820000000000C00000001A00000800000F14B08003020800000600880220D2080200000020000000080140004811141600210422500005A0000F2183CAECFC4F8000000000000000C000060000308000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetoxy-10-[(2S,3R,4R,5S,6R)-5-acetoxy-3-hydroxy-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-tetrahydropyran-2-yl]oxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-10-[[(2S,3R,4R,5S,6R)-5-acetyloxy-3-hydroxy-6-methyl-4-[(Z)-2-methyl-1-oxobut-2-enoxy]-2-oxanyl]oxy]-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanecarboxylic acid 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-[[(3<I>S</I>,4<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>R</I>,8<I>a</I><I>R</I>,9<I>R</I>,10<I>R</I>,12<I>a</I><I>S</I>,14<I>a</I><I>R</I>,14<I>b</I><I>R</I>)-9-acetyloxy-10-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-5-acetyloxy-3-hydroxy-6-methyl-4-[(<I>Z</I>)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-8-hydroxy-4,8<I>a</I>-bis(hydroxymethyl)-4,6<I>a</I>,6<I>b</I>,11,11,14<I>b</I>-hexamethyl-1,2,3,4<I>a</I>,5,6,7,8,9,10,12,12<I>a</I>,14,14<I>a</I>-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-10-[(2S,3R,4R,5S,6R)-5-acetyloxy-3-hydroxy-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-10-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-oxidanyl-oxan-2-yl]oxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxane-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetoxy-10-[(2S,3R,4R,5S,6R)-5-acetoxy-3-hydroxy-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-tetrahydropyran-2-yl]oxy-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-4,8a-dimethylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C57H88O24/c1-12-24(2)48(72)78-42-40(69)50(73-25(3)41(42)74-26(4)61)81-45-46(75-27(5)62)57(23-60)29(19-52(45,6)7)28-13-14-32-53(8)17-16-34(54(9,22-59)31(53)15-18-55(32,10)56(28,11)20-33(57)63)77-51-44(38(67)37(66)43(79-51)47(70)71)80-49-39(68)36(65)35(64)30(21-58)76-49/h12-13,25,29-46,49-51,58-60,63-69H,14-23H2,1-11H3,(H,70,71)/b24-12-/t25-,29+,30-,31-,32-,33-,34+,35-,36+,37+,38+,39-,40-,41+,42-,43+,44-,45+,46+,49+,50+,51-,53+,54-,55-,56-,57+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KKSVHDHHMVUZCB-AMINRDCGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1156.56655367 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C57H88O24 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1157.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=C(C)C(=O)OC1C(C(OC(C1OC(=O)C)C)OC2C(C3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1OC(=O)C)C)O[C@H]2[C@@H]([C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]3CC2(C)C)C)O)CO)OC(=O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 374 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1156.56655367 81 27 27 0 1 1 0 0 1 -1