71264234 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 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 32 32 32 33 33 34 35 35 35 36 36 37 37 37 38 38 38 39 39 40 40 40 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 48 48 49 49 50 50 50 51 52 52 54 54 55 55 56 56 56 57 58 58 59 59 60 60 61 61 61 62 63 63 63 33 47 39 112 47 50 48 52 49 119 51 120 52 56 53 123 53 54 58 55 128 57 129 58 61 59 134 60 138 62 139 18 20 22 32 19 28 64 21 30 35 23 29 37 24 25 65 24 66 67 26 34 68 69 33 42 43 27 38 70 31 39 44 34 71 72 31 73 74 36 75 76 77 78 79 80 81 36 82 83 84 85 86 87 88 89 90 91 40 92 93 41 94 41 45 46 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 48 113 49 114 51 115 51 53 116 117 54 118 55 121 57 122 57 124 125 126 59 127 60 130 62 131 62 63 132 133 135 136 137 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 18 20 22 32 3 1 18 17 19 28 64 3 1 19 18 30 21 35 2 1 20 17 29 23 37 2 1 21 19 24 25 65 3 1 26 23 27 38 70 3 1 27 26 31 39 44 3 1 33 1 25 36 82 3 1 39 2 27 41 94 3 1 47 1 3 48 113 3 1 48 4 47 49 114 3 1 49 5 48 51 115 3 1 50 3 51 53 116 3 1 51 6 49 50 117 3 1 52 4 7 54 118 3 1 54 10 52 55 121 3 1 55 11 54 57 122 3 1 57 12 55 56 126 3 1 58 10 13 59 127 3 1 59 14 58 60 130 3 1 60 15 59 62 131 3 1 61 13 62 63 132 3 1 62 16 60 61 133 3 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 6.8671 8.6424 5.135 6.8671 5.135 3.403 6.001 2.5369 3.403 8.5991 8.5991 6.8671 9.4651 10.3312 12.0632 12.0632 7.7681 6.904 6.892 7.7643 7.792 8.6801 6.8963 8.6921 7.8046 6.8762 7.7722 6.0361 8.6723 5.9421 8.6763 8.7522 6.8671 6.0322 6.0279 5.9295 8.7497 5.9223 7.7764 5.9014 6.8347 8.8046 8.3113 8.6324 5.3881 4.9015 6.001 6.001 5.135 4.269 4.269 6.8671 3.403 7.7331 7.7331 6.001 6.8671 9.4651 10.3312 11.1972 10.3312 11.1972 10.3312 7.4398 8.3314 9.2921 8.8824 8.9079 9.3017 6.3466 5.4251 5.8263 8.8791 9.2836 5.7398 5.33 9.2868 8.8876 8.8623 9.3624 8.6422 7.4046 5.4941 6.34 5.4922 5.7158 5.3199 5.7137 8.6444 9.3607 8.855 5.3095 5.7246 8.3128 7.2302 6.4319 8.8094 9.4246 8.7998 7.7767 8.6254 8.8458 8.9486 9.1657 8.3162 5.9202 5.0699 4.856 4.892 4.2816 4.9111 8.6424 6.538 6.001 4.5981 4.269 3.732 7.404 4.5981 3.403 8.27 7.7331 2 5.3905 5.789 6.3301 9.4651 8.5991 6.3301 10.8681 11.7341 9.7942 11.1972 10.8681 9.7112 10.3312 10.9512 12.6002 12.0632 -1.8322 7.5222 -1.8322 -3.8322 -4.8322 -3.8322 -5.3322 -2.3322 -0.8323 -4.8322 -6.8322 -7.8322 -6.3322 -3.8322 -4.8322 -6.8322 2.868 2.3646 1.3231 3.868 0.7988 2.3646 4.3646 1.3231 -0.2861 5.4061 5.9373 2.8613 4.3783 0.7988 5.4199 3.0454 -0.8323 3.8613 1.8264 -0.2861 3.6981 5.923 7.0222 7.0078 7.5611 -0.2784 -1.1483 6.4473 7.866 6.9924 -2.3322 -3.3322 -3.8322 -2.3322 -3.3322 -4.8322 -1.8322 -5.3322 -6.3322 -6.3322 -6.8322 -5.3322 -4.8322 -5.3322 -6.8322 -6.3322 -7.8322 2.0526 0.4929 2.2656 2.9507 0.7418 1.4362 5.0837 2.9666 2.2779 3.7938 4.482 1.3848 0.6998 5.3115 6.0028 2.4352 3.1554 3.6556 -1.1412 4.1692 2.3621 2.1385 1.2907 -0.173 -0.8674 3.0871 3.5928 4.3091 6.0173 5.3354 6.7112 8.0386 8.0325 -0.8984 -0.2736 0.3416 -1.4624 -1.6828 -0.8342 5.9139 6.7634 6.9806 8.1842 8.3981 7.5478 7.6123 6.9828 6.3725 8.1422 -2.6423 -3.9522 -4.1422 -1.7122 -3.0222 -4.5222 -5.1422 -4.4522 -5.6422 -6.9522 -2.0222 -6.2246 -6.9149 -7.1422 -4.7122 -7.4522 -8.1422 -4.5222 -5.6422 -7.1422 -6.9522 -3.5222 -7.8322 -8.4522 -7.8322 -5.1422 -7.4522 3 3 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 17 18 19 20 21 26 27 33 39 47 48 49 50 51 52 54 55 57 58 59 60 61 62 32 28 35 37 24 38 44 1 2 1 4 5 53 6 4 10 11 12 10 14 15 63 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1740 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3E000000000000000000000000000000000000003468D1820000000000C00000001A00000800000F14B08003020800000600880220D2080200000020000000080140000811101600010422400005A0000F0003CAECFC4F8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[[(6bR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[[(6bR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[[4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-2-oxanyl]oxy]-3,4-dihydroxy-2-oxanecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[[(6<I>b</I><I>R</I>,14<I>b</I><I>R</I>)-9-hydroxy-4,4,6<I>a</I>,6<I>b</I>,8<I>a</I>,11,11,14<I>b</I>-octamethyl-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]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[[(6bR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[[(6bR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-9-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[3-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(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 6-[[(6bR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C47H76O16/c1-21-29(50)31(52)34(55)39(59-21)62-36-30(51)24(48)20-58-40(36)63-37-33(54)32(53)35(38(56)57)61-41(37)60-28-13-14-45(7)25(43(28,4)5)12-15-47(9)26(45)11-10-22-23-18-42(2,3)19-27(49)44(23,6)16-17-46(22,47)8/h10,21,23-37,39-41,48-55H,11-20H2,1-9H3,(H,56,57)/t21?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,39?,40?,41?,44?,45-,46-,47?/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AVJNWIDNAJCPRK-BWXDCRJZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 896.51333633 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C47H76O16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 897.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CC[C@]5(C(C4(C)C)CCC6(C5CC=C7[C@@]6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 255 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 896.51333633 63 23 2 21 0 0 0 0 1 -1