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-1.1997 0.573 1.2581 3.3911 -0.9508 -0.2564 2.1012 2.7894 1.274 0.5852 -0.3078 -0.9929 3.4163 0.7426 1.4628 1.9629 -2.8339 2.4766 0.6695 0.4458 -0.402 4.3247 3.6428 -1.8656 -2.56 1.3945 1.9002 2.6165 5.9496 6.1733 4.1397 5.2249 -1.7545 -1.3613 -3.155 -3.3754 -2.5268 3.9173 5.9197 5.2902 4.6798 6.4916 6.7055 5.8551 5.4274 -4.3349 -2.8284 -5.6449 -5.8349 -3.4049 -4.7149 6.7927 7.6396 7.8666 -6.2149 -7.0618 8.3339 9.1825 9.4029 8.5409 -7.3349 -5.854 -8.6449 9.8598 10.475 9.8502 -2.2149 -6.391 -7.9172 -8.6075 -8.8349 -6.8349 -7.7939 -8.123 -8.66 -9.1449 -5.5248 -9.8349 -9.3875 -8.5905 -7.7939 -8.989 -9.855 5 3 5 6 3 3 5 6 6 5 6 5 5 6 3 5 6 1 5 6 6 5 5 6 6 6 5 24 25 26 27 28 31 32 34 38 40 46 48 54 56 58 59 60 62 63 67 68 69 71 73 74 75 76 39 36 42 45 33 43 49 51 1 2 3 4 2 8 11 64 12 66 8 17 12 18 19 20 21 77 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2240 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 23 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3E000000000000000000000000000000000000003468D1820000000000C00000001A00000800000F14B08003020800000600880220D2080200000020000000080140004811141600210422500005A0000F2183CAECFC4F8000000000000000C000060000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetoxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[[(3<I>S</I>,4<I>S</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>,14<I>b</I><I>R</I>)-9-acetyloxy-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-10-(2-methylbut-2-enoyloxy)-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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetoxy-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-4,8a-dimethylol-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 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C54H84O23/c1-10-23(2)45(69)77-42-43(71-24(3)58)54(22-57)26(17-49(42,4)5)25-11-12-30-50(6)15-14-32(51(7,21-56)29(50)13-16-52(30,8)53(25,9)18-31(54)60)73-48-40(75-46-36(64)33(61)27(59)20-70-46)38(66)39(41(76-48)44(67)68)74-47-37(65)35(63)34(62)28(19-55)72-47/h10-11,26-43,46-48,55-57,59-66H,12-22H2,1-9H3,(H,67,68)/t26?,27-,28-,29?,30?,31-,32+,33+,34-,35+,36-,37-,38?,39+,40-,41+,42+,43+,46+,47+,48-,50+,51-,52-,53-,54+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MLLNRQWNTKNRGQ-WINHRHAHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1100.54033892 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C54H84O23 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1101.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)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 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC=C(C)C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H](C([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)C2CC1(C)C)C)O)CO)OC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 368 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1100.54033892 77 26 22 4 1 0 1 0 1 1