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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 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 23 24 28 26 38 2 1 24 23 25 35 77 1 1 25 24 36 27 41 2 1 26 23 29 34 43 1 1 27 25 32 33 78 1 1 30 29 31 42 81 1 1 31 30 37 44 48 1 1 37 1 31 34 90 1 1 40 2 45 33 95 2 1 44 3 47 31 104 2 1 47 4 44 46 107 1 1 53 2 55 6 124 2 1 55 7 53 57 125 1 1 57 10 59 55 126 2 1 58 6 59 63 127 1 1 59 11 57 58 128 1 1 62 7 66 12 132 2 1 66 16 62 68 138 1 1 67 11 70 15 139 2 1 68 17 72 66 140 2 1 70 18 67 73 145 1 1 72 19 68 71 148 1 1 73 20 75 70 150 2 1 74 15 75 76 151 1 1 75 21 73 74 152 1 1 61 56 64 65 69 137 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 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9.6822 7.227 7.6208 8.2018 10.6185 10.1354 10.7164 11.3316 10.7068 9.6837 10.5324 10.7528 11.9863 6.799 6.1886 6.8181 7.8272 6.9769 6.763 11.7851 7.908 7.908 6.5051 6.176 5.6391 11.7255 11.9524 11.1055 9.311 6.732 9.0327 9.2531 8.4045 6.9818 10.177 4.5 9.6401 5.8103 5.5899 6.4386 4.773 3.19 7.2975 7.696 8.2371 11.0431 3 5.43 4.1201 10.5061 2.69 8.2371 5.7849 5.7849 2 3.62 5.12 4.6858 -3.0664 6.2881 7.3269 5.9865 -3.0664 -5.0664 7.7881 7.3136 -6.0664 -5.0664 -6.5664 -2.0664 -3.5664 -6.7985 -6.0664 -8.0664 -5.0664 -9.0664 -6.7985 -8.5306 -9.3966 1.6338 1.1305 0.0889 2.6338 -0.4354 1.1305 3.1304 4.1719 4.7031 0.0889 -1.5203 3.1441 1.6271 -0.4354 4.1858 1.8112 2.6271 -2.0664 0.5922 4.6888 2.4639 5.7881 -1.5203 5.7736 6.327 5.2131 -1.5126 -2.3825 5.7582 6.6318 -3.5664 7.2881 -4.5664 7.8202 -5.0664 -3.5664 -4.5664 7.7881 8.8202 -6.0664 -3.0664 9.3269 9.3135 -6.5664 -5.9325 -7.5664 8.8069 -5.9325 -7.5664 -8.0664 -6.7985 -7.6645 -7.6646 -8.5305 0.7026 -0.8547 1.0314 1.7165 3.73 -0.4923 0.202 2.5596 3.2479 1.7324 1.0437 0.1507 -0.5344 3.8747 1.2011 1.9212 2.4214 2.935 -2.3754 1.128 0.9043 0.0565 4.7831 4.1012 1.8529 2.3586 3.0749 6.4081 -1.4072 -2.1016 6.6318 4.5981 5.6834 -2.1326 -1.5078 -0.8926 -2.6966 -2.917 -2.0683 4.3758 6.3781 5.7486 5.1383 6.9501 7.1639 6.3136 5.8859 -2.9464 -5.1864 -5.3764 -2.9464 -4.2564 7.2511 8.0981 8.325 -5.7564 -6.6034 8.7923 9.641 9.8614 9.9335 -6.8764 -5.3956 -8.1864 9.3414 8.4927 8.2723 -1.7564 -5.9325 -7.4588 -8.149 -8.3764 -6.3764 -7.3355 -7.6645 -8.2015 -8.6864 -5.0664 -9.3764 -8.9291 -8.132 -7.3354 -9.0675 -9.9335 5 6 5 6 6 5 5 6 5 6 5 5 6 5 5 6 5 6 6 5 5 6 6 6 5 23 24 25 26 27 30 31 37 40 44 47 53 55 57 58 59 62 66 67 68 70 72 73 74 75 38 77 41 43 78 81 48 1 2 3 4 2 7 10 63 11 7 16 11 17 18 19 20 76 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 2220 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 22 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 14 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,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetoxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-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,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(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]-4-hydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-5-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-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>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-8<I>a</I>-(hydroxymethyl)-4,4,6<I>a</I>,6<I>b</I>,11,11,14<I>b</I>-heptamethyl-10-[(<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]-4-hydroxy-3-[(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]oxy-5-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4,5-trihydroxyoxan-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,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-8-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-5-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxane-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetoxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-[(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]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C54H84O22/c1-11-23(2)45(68)76-42-43(70-24(3)57)54(22-56)26(18-49(42,4)5)25-12-13-30-51(8)16-15-32(50(6,7)29(51)14-17-52(30,9)53(25,10)19-31(54)59)72-48-40(74-46-36(63)33(60)27(58)21-69-46)38(65)39(41(75-48)44(66)67)73-47-37(64)35(62)34(61)28(20-55)71-47/h11-12,26-43,46-48,55-56,58-65H,13-22H2,1-10H3,(H,66,67)/b23-11-/t26-,27+,28+,29-,30+,31+,32-,33-,34+,35-,36+,37+,38-,39-,40+,41-,42-,43-,46-,47-,48+,51-,52+,53+,54-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IPFDFDDPNFXBGM-HXMILBFBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1084.54542430 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C54H84O22 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1085.2 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(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(CO8)O)O)O)C)CO)OC(=O)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@@]2([C@@H](C[C@@]3(C(=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@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 348 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1084.54542430 76 25 25 0 1 1 0 0 1 -1