56603701 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 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 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 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 24 25 25 26 26 27 27 27 28 28 28 29 29 30 30 31 31 31 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 41 41 41 42 42 42 43 43 44 44 45 45 46 46 46 47 49 49 49 50 50 51 51 51 52 52 53 53 53 54 26 43 40 103 40 43 46 44 107 45 49 47 109 48 114 48 50 118 52 119 54 120 14 17 18 27 15 21 55 16 22 28 19 20 56 23 24 33 20 57 58 26 34 35 59 60 25 61 62 29 63 64 25 30 32 65 66 67 68 29 69 70 71 72 73 74 75 76 77 31 36 32 37 40 78 79 80 81 82 83 84 85 86 87 88 38 89 90 39 91 92 39 41 42 93 94 95 96 97 98 99 100 44 101 45 102 47 104 47 48 105 106 50 51 108 52 110 53 111 112 54 113 54 115 116 117 1 1 1 1 2 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 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 13 14 18 17 27 2 1 14 13 15 21 55 1 1 15 14 22 16 28 2 1 16 15 20 19 56 2 1 17 13 23 24 33 1 1 26 1 19 29 69 3 1 31 30 32 37 40 1 1 43 1 44 4 101 2 1 44 5 43 45 102 1 1 45 6 47 44 104 2 1 46 4 47 48 105 1 1 47 7 45 46 106 1 1 49 6 50 51 108 1 1 50 10 49 52 110 1 1 52 11 54 50 113 2 1 54 12 52 53 117 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 7.7331 9.4869 10.3702 6.001 7.7331 6.001 4.269 4.269 3.403 6.001 4.269 2.5369 8.6342 7.7701 7.758 8.6581 8.6303 9.5461 8.6706 9.5581 6.9021 6.8081 7.7624 9.5383 6.8983 7.7331 9.6183 6.8939 6.7956 7.7423 8.6383 9.5424 9.6158 9.6706 9.1773 6.7884 8.6424 6.7674 7.7007 9.4985 6.2542 5.7676 6.8671 6.8671 6.001 5.135 5.135 4.269 5.135 5.135 4.269 4.269 3.403 3.403 8.5045 9.3974 10.1581 9.7484 9.7739 10.1677 6.2911 6.6923 6.6058 6.1961 9.7451 10.1496 6.684 6.2881 8.2706 9.7283 10.2284 9.5083 7.206 6.3582 6.5818 6.186 6.5798 10.1528 9.7536 9.5105 10.2268 9.7211 9.6754 10.2906 9.6658 8.6428 9.4914 9.7118 6.1756 6.5906 9.2529 8.8538 8.0962 7.298 6.7862 5.9359 5.722 5.758 5.1476 5.7771 7.404 6.8671 10.0202 5.4641 5.135 4.5981 7.7331 5.135 3.732 5.135 4.6675 3.8705 3.732 3.732 3.1909 2.7924 2.866 6.001 3.732 2 -1.6941 7.5853 6.0954 -1.6941 -3.6941 -4.6941 -3.6941 -0.6941 -2.1941 -6.6941 -7.6941 -6.6941 3.0061 2.5027 1.4612 0.9369 4.0061 2.5027 -0.148 1.4612 2.9994 0.9369 4.5027 4.5164 3.9994 -0.6941 3.1835 1.9645 -0.148 5.5442 6.0754 5.558 3.8362 -0.1403 -1.0102 6.0611 7.1604 7.1459 7.6992 6.5854 8.0041 7.1305 -2.1941 -3.1941 -3.6941 -2.1941 -3.1941 -1.6941 -5.1941 -6.1941 -4.6941 -6.6941 -5.1941 -6.1941 2.0749 0.5176 2.4037 3.0888 0.88 1.5743 3.1047 2.416 1.523 0.8379 3.9319 4.6202 4.5812 3.8894 -1.0031 2.5734 3.2936 3.7937 2.5003 2.2766 1.4288 -0.0349 -0.7293 5.4496 6.1409 3.2252 3.7309 4.4472 -0.7603 -0.1355 0.4797 -1.3243 -1.5447 -0.696 6.1554 5.4735 7.0519 7.7433 8.1767 8.1706 8.3224 8.5362 7.6859 7.7504 7.1209 6.5106 -2.5041 -3.8141 7.9015 -4.0041 -1.5741 -2.8841 -4.3141 -4.5741 -3.3841 -6.8141 -4.2192 -4.2192 -7.0041 -0.3841 -4.6115 -5.3018 -5.8841 -7.3141 -8.0041 -6.3841 5 6 5 6 6 3 5 5 6 5 5 6 5 6 5 6 13 14 15 16 17 26 31 43 44 45 46 47 49 50 52 54 27 55 28 56 33 1 40 1 5 6 48 7 6 10 11 12 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1530 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3C000000000000000000000000000000000000003460C1830000000000C00000001A00000800000F14B08003020800000600880200D0080200000020000000080140000811101600000422400005E0000F0003CAECFCCF8000000000000000C200061000308000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(4aR,6aR,6bS,8aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexoxy]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-[[(4aR,6aR,6bS,8aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]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-[[(4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>S</I>,14<I>a</I><I>R</I>,14<I>b</I><I>R</I>)-8<I>a</I>-carboxy-4,4,6<I>a</I>,6<I>b</I>,11,11,14<I>b</I>-heptamethyl-1,2,3,4<I>a</I>,5,6,7,8,9,10,12,13,14,14<I>a</I>-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(1<I>R</I>,2<I>R</I>,3<I>S</I>,4<I>R</I>)-2,3,4-trihydroxycyclohexyl]oxyoxane-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(4aR,6aR,6bS,8aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyoxane-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(4aR,6aR,6bS,8aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-bis(oxidanyl)-4-[(1R,2R,3S,4R)-2,3,4-tris(oxidanyl)cyclohexyl]oxy-oxane-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(4aR,6aR,6bS,8aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexoxy]tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C42H66O12/c1-37(2)16-18-42(36(50)51)19-17-40(6)21(22(42)20-37)8-11-26-39(5)14-13-27(38(3,4)25(39)12-15-41(26,40)7)53-35-31(47)32(30(46)33(54-35)34(48)49)52-24-10-9-23(43)28(44)29(24)45/h23-33,35,43-47H,8-20H2,1-7H3,(H,48,49)(H,50,51)/t23-,24-,25+,26-,27?,28+,29+,30+,31-,32+,33+,35-,39+,40-,41-,42+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PMOOKBAYUNEHOF-IKHMJLPLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 762.45542754 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C42H66O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 763.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CCC2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7CCC(C(C7O)O)O)O)C)C)C)C(=O)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@]12CCC(C([C@@H]1CC[C@@]3([C@@H]2CCC4=C5CC(CC[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@@H]7CC[C@H]([C@@H]([C@H]7O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 203 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 762.45542754 54 16 15 1 0 0 0 0 1 -1