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61 142 2 1 64 12 63 65 68 1 1 65 7 64 69 143 1 1 68 13 64 71 144 1 1 70 8 77 14 146 2 1 71 15 68 76 147 1 1 76 18 79 71 157 2 1 77 19 70 81 158 1 1 78 13 79 85 159 1 1 79 20 78 76 160 2 1 81 21 84 77 164 2 1 83 14 84 87 169 1 1 84 22 81 83 170 1 1 86 15 88 23 173 2 1 88 26 86 89 179 1 1 89 27 88 91 183 1 1 90 23 92 91 184 2 1 91 28 90 89 185 2 1 66 60 72 73 80 152 1 1 67 62 74 75 156 82 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 12.9986 13.0065 10.3312 12.1066 10.2911 12.7304 8.5991 10.3312 11.2405 8.5591 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 11.2284 10.3561 11.2562 12.1442 10.3604 10.3404 11.2363 12.1364 12.1562 11.2687 9.5002 9.4062 12.1404 12.2164 9.4963 10.3312 9.3864 12.2138 9.492 11.2405 9.3936 9.3655 10.2988 12.0965 12.2687 11.7754 8.3656 8.8522 9.4651 12.1066 9.4651 9.4212 8.5991 7.7331 7.7331 12.9726 9.4135 6.8671 7.0171 10.3312 6.001 13.8386 12.9726 10.2757 8.5437 5.135 11.1972 6.001 5.135 12.1066 11.1972 8.536 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 12.6751 12.372 12.7658 8.8892 9.2904 9.2039 8.7941 12.6768 12.3264 12.8265 12.1063 8.9582 10.8687 8.7736 9.1887 12.1085 12.8248 12.3191 9.8041 8.9563 9.1799 11.7769 8.784 9.1778 10.8339 12.1756 11.6925 12.2734 12.8887 12.2639 11.2408 12.0895 12.3099 13.5379 13.5434 8.3561 7.7457 8.3752 9.3843 8.534 8.3201 13.3422 9.4651 10.0021 9.136 7.7992 6.8671 8.0622 9.7942 5.4641 13.5286 14.3755 14.1486 7.1962 13.5095 10.5898 10.8102 9.9616 8.0092 5.672 11.7341 6.538 4.5981 12.4166 11.5696 11.7966 11.1972 7.404 9.156 8.5312 7.916 8.9282 9.7942 5.789 5.3905 5.135 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 2.169 4.2172 -3.535 5.8195 6.8584 5.518 -3.535 -5.535 7.3196 6.845 -6.535 -6.035 -3.535 -7.035 -6.035 -2.5349 -4.035 -5.035 -6.535 -3.0349 -8.535 -9.535 -6.035 -1.535 -9.535 -8.035 -9.035 -8.035 1.1653 0.6619 2.1653 -0.3796 -0.9039 0.6619 2.6619 3.7034 4.2346 2.6756 -0.3796 -1.9888 1.1586 -0.9039 3.7172 1.3427 2.1586 -2.5349 4.2203 1.9954 0.1237 5.3195 -1.9888 5.3051 5.8584 4.7446 -1.9811 -2.851 5.2897 6.1633 -4.035 6.8196 -5.035 7.3517 -5.535 -5.035 -4.035 7.3196 8.3517 -4.535 -3.385 -6.535 -5.035 6.8196 8.3196 8.8583 8.845 -4.535 -7.035 -3.0349 -3.535 8.8196 -8.035 9.845 -8.035 -8.535 -2.0349 -6.535 -8.535 -7.535 -8.035 -6.535 -7.535 -6.035 0.2341 -1.3232 0.5629 1.248 3.2614 2.9825 -0.9609 -0.2665 1.2639 0.5752 -0.3178 -1.0029 3.4062 0.7325 1.4527 1.9529 2.4665 -2.8439 4.3146 3.6327 1.3844 1.8901 2.6064 0.6594 0.4358 -0.412 5.0085 -1.8757 -2.5701 6.1715 4.1296 5.2149 -2.6011 -1.9764 -1.3612 -3.1651 -3.3855 -2.5368 2.4748 3.9072 5.9096 5.2801 4.6697 6.4816 6.6954 5.8451 5.4174 -3.415 -4.725 -5.845 -3.4185 -5.385 -6.845 -6.225 -5.345 6.2826 6.5096 7.3565 -6.345 8.6296 8.3238 9.1725 9.3929 8.5308 -4.845 -7.345 -2.725 -3.845 9.3565 9.1296 8.2826 -8.655 -2.225 9.8497 10.4649 9.8402 -7.725 -8.845 -1.4523 -2.1426 -5.915 -4.725 -6.845 -2.415 -7.9523 -8.6426 -8.155 -8.225 -9.845 -0.915 -8.345 -5.915 -8.155 -9.845 -7.725 -5.498 -5.725 -6.5719 -9.345 -7.725 5 6 6 5 6 5 5 6 6 5 6 5 5 6 5 6 5 6 5 6 5 6 5 5 5 5 6 5 6 6 6 5 29 30 31 32 33 36 37 38 43 46 50 53 59 61 63 64 65 68 70 71 76 77 78 79 81 83 84 86 88 89 90 91 44 93 48 49 94 97 54 1 2 3 4 5 3 8 11 12 69 144 8 15 18 19 85 20 21 87 22 15 26 27 92 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 2790 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 28 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 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3E000000000000000000000000000000000000003468D1A20000000000C00000001A00000800000F54B08003020800000600880220D2080200000020000000080140004811141600210422500005E0000F2183CAECFCCF8000000000000000C000060000308000000000000000 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,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-9-[(Z)-2-methylbut-2-enoyl]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,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methyl-1-oxobut-2-enoxy]-9-[(Z)-2-methyl-1-oxobut-2-enoxy]-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>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>)-7,8-dihydroxy-8<I>a</I>-(hydroxymethyl)-4,4,6<I>a</I>,6<I>b</I>,11,11,14<I>b</I>-heptamethyl-10-[(<I>E</I>)-2-methylbut-2-enoyl]oxy-9-[(<I>Z</I>)-2-methylbut-2-enoyl]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,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-9-[(Z)-2-methylbut-2-enoyl]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,8aR,9R,10R,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-9-[(Z)-2-methylbut-2-enoyl]oxy-7,8-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,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-9-[(Z)-2-methylbut-2-enoyl]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/C64H100O28/c1-13-25(3)53(81)90-49-50(91-54(82)26(4)14-2)63(24-67)29(21-58(49,6)7)28-15-16-33-60(10)19-18-34(59(8,9)32(60)17-20-61(33,11)62(28,12)46(77)47(63)78)87-57-44(89-56-42(75)39(72)36(69)31(23-66)86-56)45(76)64(83,51(92-57)52(79)80)48-43(40(73)37(70)30(22-65)85-48)88-55-41(74)38(71)35(68)27(5)84-55/h13-15,27,29-51,55-57,65-78,83H,16-24H2,1-12H3,(H,79,80)/b25-13+,26-14-/t27-,29-,30+,31+,32-,33+,34-,35-,36+,37-,38+,39-,40-,41+,42+,43+,44+,45+,46-,47+,48+,49-,50-,51+,55-,56-,57+,60-,61+,62-,63-,64+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BBISIWLWHYGXMS-JFCOUDJOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1316.64011253 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C64H100O28 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1317.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)(C7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C(=CC)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](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@]([C@H](O6)C(=O)O)([C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C/C)/C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 458 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1316.64011253 92 32 32 0 2 2 0 0 1 -1