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1 74 18 73 71 155 2 1 75 19 77 72 156 2 1 76 12 77 80 158 1 1 77 20 75 76 159 1 1 79 13 81 21 162 2 1 81 24 79 82 168 1 1 82 25 81 84 172 1 1 83 21 85 84 173 2 1 84 26 83 82 174 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 12.9986 13.0065 10.3312 11.5825 12.7304 8.5991 13.8725 10.3312 8.5991 7.7331 6.8671 9.4651 6.001 6.8671 6.001 4.269 12.0632 4.269 12.0632 10.3312 4.269 6.8671 8.5991 6.001 4.269 2.5369 11.2322 10.3681 10.3561 11.2284 11.2562 12.1442 10.3604 10.3404 11.2363 12.1562 12.1364 11.2687 9.5002 9.4062 12.1404 12.2164 9.4963 10.3312 9.492 12.2138 9.3864 9.3936 11.2405 9.3655 10.2988 12.0965 12.2687 11.7754 8.8522 8.3656 9.4651 13.8725 9.4651 14.7385 8.5991 7.7331 7.7331 15.6045 6.8671 14.7385 7.0171 10.3312 6.001 16.4706 5.135 11.1972 6.001 5.135 11.1972 9.4651 10.3312 6.001 5.135 8.5991 5.135 4.269 3.403 3.403 2.5369 11.1026 11.9955 12.7562 12.3465 9.6142 12.372 12.7658 12.6751 8.8892 9.2904 9.2039 8.7941 12.6768 12.3264 12.8265 12.1063 8.9582 10.8687 9.8041 8.9563 9.1799 12.1085 12.8248 12.3191 8.7736 9.1887 8.784 9.1778 11.8509 10.6943 9.896 12.1756 11.6925 12.2734 12.8887 12.2639 11.2408 12.0895 12.3099 12.9938 9.3843 8.534 8.3201 8.3561 7.7457 8.3752 11.184 10.0021 13.3422 9.4651 14.2016 9.136 7.7992 15.206 16.0031 7.6032 15.3585 14.7385 14.1185 8.0622 9.7942 6.538 7.1962 16.7806 17.0075 16.1606 5.135 11.7341 6.538 4.5981 11.1972 7.404 8.9282 9.7942 5.789 5.3905 5.672 3.732 12.6002 4.269 8.3871 7.9885 5.135 12.6002 10.8681 6.8671 3.732 3.403 3.403 9.136 6.538 2.8469 2 2.2269 3.732 2 3.7243 5.7726 -1.9796 7.8146 7.0734 -1.9796 4.2726 -3.9796 -4.9796 -4.4796 -1.9796 -5.4796 -4.4796 -0.9796 -2.4796 -3.4796 -4.9796 -1.4796 -6.9796 -7.9796 -4.4796 0.0204 -7.9796 -6.4796 -7.4796 -6.4796 2.7206 2.2173 1.1758 3.7206 0.6515 2.2173 4.2173 5.2587 5.79 1.1758 4.231 -0.4335 2.714 0.6515 5.2726 2.8981 3.714 -0.9796 1.6791 3.5508 5.7757 -0.4335 6.8749 6.8605 7.4138 6.2999 -0.4258 -1.2956 7.7187 6.8451 -2.4796 5.2726 -3.4796 5.7726 -3.9796 -3.4796 -2.4796 5.2726 -2.9796 6.7726 -1.8296 -4.9796 -3.4796 5.7726 -2.9796 -5.4796 -1.4796 -1.9796 -6.4796 -6.4796 -6.9796 -0.4796 -4.9796 -6.9796 -5.9796 -6.4796 -4.9796 -5.9796 -4.4796 1.7895 0.2322 2.1183 2.8034 4.8168 0.5945 1.2889 4.5379 2.8193 2.1306 1.2375 0.5524 4.9616 2.2879 3.0081 3.5082 4.0219 -1.2885 2.2148 1.9912 1.1434 2.9398 3.4455 4.1618 5.87 5.1881 -0.3203 -1.0147 6.7661 7.8913 7.8852 5.685 6.7702 -1.0457 -0.421 0.1942 -1.6097 -1.8301 -0.9815 3.1044 8.0369 8.2508 7.4004 7.465 6.8355 6.2251 8.2896 -2.7896 6.9728 -4.0996 6.0826 -4.2896 -1.8631 4.7977 4.7977 -2.5546 6.7726 7.3926 6.7726 -5.2896 -4.6696 -3.7896 -4.7896 5.2357 6.0826 6.3096 -3.5996 -5.7896 -1.1696 -2.2896 -7.0996 -0.6696 -6.1696 -7.2896 0.103 -0.5872 -5.2896 -3.1696 -5.2896 -0.8596 -6.397 -7.0872 -6.5996 -6.6696 -8.2896 0.6404 -6.7896 -4.3596 -6.5996 -8.2896 -6.1696 -3.9426 -4.1696 -5.0165 -7.7896 -6.1696 5 6 5 6 6 5 5 6 6 5 6 5 6 5 5 6 5 6 5 6 5 6 5 5 5 5 6 5 6 6 6 5 27 28 29 30 31 34 35 37 41 44 49 57 59 60 61 62 63 65 68 69 71 72 73 74 75 76 77 79 81 82 83 84 42 86 45 46 87 90 52 1 2 3 4 3 8 66 9 10 67 141 8 13 16 17 78 18 19 80 20 13 24 25 85 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 2430 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 26 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3E000000000000000000000000000000000000003468D1A20000000000C00000001A00000800000F54B08003020800000600880220D2080200000020000000080140000811101600010422400005E0000F0003CAECFCCF8000000000000000C000060000308000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aS,9S,12aS,14aR,14bR)-7,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-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,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aS,9S,12aS,14aR,14bR)-7,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-[(2S)-2-methyl-1-oxobutoxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]-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>R</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-6-[[(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>,7<I>R</I>,8<I>S</I>,8<I>a</I><I>S</I>,9<I>S</I>,12<I>a</I><I>S</I>,14<I>a</I><I>R</I>,14<I>b</I><I>R</I>)-7,9-dihydroxy-8<I>a</I>-(hydroxymethyl)-4,4,6<I>a</I>,6<I>b</I>,11,11,14<I>b</I>-heptamethyl-8-[(2<I>S</I>)-2-methylbutanoyl]oxy-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-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-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,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aS,9S,12aS,14aR,14bR)-7,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-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,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aS,9S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-[(2S)-2-methylbutanoyl]oxy-7,9-bis(oxidanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]-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,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aS,9S,12aS,14aR,14bR)-7,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-[(2S)-2-methylbutanoyl]oxy-8a-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-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/C59H96O26/c1-11-23(2)49(76)84-46-44(73)57(10)25(26-18-53(4,5)19-31(63)58(26,46)22-62)12-13-30-55(8)16-15-32(54(6,7)29(55)14-17-56(30,57)9)81-52-42(83-51-40(71)37(68)34(65)28(21-61)80-51)43(72)59(77,47(85-52)48(74)75)45-41(38(69)35(66)27(20-60)79-45)82-50-39(70)36(67)33(64)24(3)78-50/h12,23-24,26-47,50-52,60-73,77H,11,13-22H2,1-10H3,(H,74,75)/t23-,24-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35-,36+,37-,38-,39+,40+,41+,42+,43+,44-,45+,46+,47+,50-,51-,52+,55-,56+,57-,58+,59+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XUCJRMAULOGUFL-FZZIUYDHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1220.61898316 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C59H96O26 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1221.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C(=O)OC1C(C2(C(=CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)C(=O)O)(C6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C9C1(C(CC(C9)(C)C)O)CO)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC[C@H](C)C(=O)O[C@@H]1[C@@H]([C@@]2(C(=CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@]([C@H](O5)C(=O)O)([C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)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]9[C@@]1([C@H](CC(C9)(C)C)O)CO)C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 432 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1220.61898316 85 32 32 0 0 0 0 0 1 -1