70692696 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 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 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71 152 74 153 77 74 76 154 156 78 158 159 79 80 81 82 162 163 164 83 165 166 167 168 84 170 171 172 173 174 175 176 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 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 25 26 30 28 40 2 1 26 25 27 37 85 1 1 27 26 38 29 44 2 1 28 25 31 36 46 1 1 29 27 34 35 86 1 1 32 31 33 43 89 1 1 33 32 39 45 50 1 1 35 29 51 41 52 2 1 39 1 33 36 98 1 1 41 2 47 35 102 2 1 45 3 49 33 109 2 1 49 4 45 48 115 1 1 55 2 58 7 131 2 1 56 4 59 8 133 2 1 58 9 55 60 134 1 1 59 11 56 63 135 1 1 60 12 64 58 136 2 1 61 7 64 68 137 1 1 63 13 66 59 141 2 1 64 14 60 61 142 1 1 65 8 66 69 143 1 1 66 15 65 63 144 2 1 67 9 70 16 146 2 1 70 19 67 71 152 1 1 71 20 74 70 153 2 1 73 16 74 76 154 1 1 74 22 71 73 156 1 1 77 72 79 80 83 165 1 1 78 75 81 82 84 170 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 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 5.135 9.3903 12.0076 8.5205 10.2525 11.9999 12.8774 11.1223 12.8851 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 7.404 8.8263 7.9812 8.2146 10.2477 12.6199 11.9951 11.3799 4.5981 13.412 10.8165 11.6616 11.4282 12.2652 12.8899 13.5051 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 -9.8649 10.0483 7.5684 10.5416 10.555 8.5684 7.0751 10.0617 6.0751 -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 -11.1749 11.0809 10.8475 10.0023 11.1749 8.5732 9.1884 8.5636 -11.1749 7.3892 9.5223 9.7558 10.601 6.0703 5.4551 6.0799 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 85 44 46 86 89 50 52 1 2 3 4 2 4 9 11 12 68 13 14 69 15 9 19 20 76 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 2540 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 18 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-8-hydroxy-4,8a-bis(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]tetrahydropyran-2-yl]oxy-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-8-hydroxy-4,8a-bis(hydroxymethyl)-10-[[(2S,3R,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis[(Z)-2-methyl-1-oxobut-2-enoxy]-2-oxanyl]oxy]-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-8-hydroxy-4,8<I>a</I>-bis(hydroxymethyl)-10-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3-hydroxy-6-methyl-4,5-bis[[(<I>Z</I>)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-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-8-hydroxy-4,8a-bis(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-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-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(2S,3R,4R,5S,6R)-6-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]-3-oxidanyl-oxan-2-yl]oxy-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-8-hydroxy-10-[(2S,3R,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]tetrahydropyran-2-yl]oxy-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/C60H92O24/c1-13-26(3)50(74)80-43-28(5)76-53(42(71)44(43)81-51(75)27(4)14-2)84-47-48(77-29(6)64)60(25-63)31(21-55(47,7)8)30-15-16-34-56(9)19-18-36(57(10,24-62)33(56)17-20-58(34,11)59(30,12)22-35(60)65)79-54-46(40(69)39(68)45(82-54)49(72)73)83-52-41(70)38(67)37(66)32(23-61)78-52/h13-15,28,31-48,52-54,61-63,65-71H,16-25H2,1-12H3,(H,72,73)/b26-13-,27-14-/t28-,31+,32-,33-,34-,35-,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47+,48+,52+,53+,54-,56+,57-,58-,59-,60+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YWRZZQBSAZIBEQ-LVBDLZJESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1196.59785380 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C60H92O24 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1197.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=C(C)C(=O)OC1C(OC(C(C1OC(=O)C(=CC)C)O)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)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C=C(/C)\C(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)/C(=C\C)/C)O)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)C 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 1196.59785380 84 27 27 0 2 2 0 0 1 -1