14103656 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 29 30 30 31 32 32 32 33 33 34 34 34 35 35 35 36 36 37 37 37 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 45 45 46 46 47 47 47 48 49 49 51 51 52 52 53 53 53 54 55 55 30 44 36 104 44 47 45 49 46 111 48 112 49 53 50 116 50 51 118 52 121 54 122 55 123 15 17 19 29 16 26 56 18 27 32 20 25 34 21 22 57 21 58 59 23 31 60 61 30 39 40 24 35 62 28 36 41 28 63 64 31 65 66 33 67 68 69 70 71 72 73 33 74 75 76 77 78 79 80 81 82 83 37 84 85 38 86 38 42 43 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 45 105 46 106 48 107 48 50 108 109 51 110 52 113 54 114 54 55 115 117 119 120 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 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 14 15 17 19 29 3 1 15 14 16 26 56 3 1 16 15 18 27 32 3 1 17 14 20 25 34 3 1 18 16 21 22 57 3 1 23 20 24 35 62 3 1 24 23 28 36 41 3 1 30 1 22 33 74 3 1 36 2 24 38 86 3 1 44 1 3 45 105 3 1 45 4 44 46 106 3 1 46 5 45 48 107 3 1 47 3 48 50 108 3 1 48 6 46 47 109 3 1 49 4 7 51 110 3 1 51 10 49 52 113 3 1 52 11 51 54 114 3 1 53 7 54 55 115 3 1 54 12 52 53 117 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 6.8671 8.6424 5.135 6.8671 5.135 3.403 6.001 2.5369 3.403 8.5991 8.5991 6.8671 5.135 7.7681 6.904 6.892 7.7643 7.792 8.6801 6.8963 8.6921 7.8046 6.8762 7.7722 8.6723 6.0361 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 5.135 7.4398 8.3314 9.2921 8.8824 8.9079 9.3017 6.3466 8.8791 9.2836 5.4251 5.8263 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 5.4641 2 7.404 9.136 4.923 4.5244 9.136 7.404 5.672 -1.8322 7.5222 -1.8322 -3.8322 -4.8322 -3.8322 -5.3322 -2.3322 -0.8323 -4.8322 -6.8322 -7.8322 -7.8322 2.868 2.3646 1.3231 3.868 0.7988 2.3646 4.3646 1.3231 -0.2861 5.4061 5.9373 4.3783 2.8613 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 -6.8322 2.0526 0.4929 2.2656 2.9507 0.7418 1.4362 5.0837 3.7938 4.482 2.9666 2.2779 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 -6.0222 -2.0222 -7.1422 -5.1422 -6.2496 -6.9399 -6.5222 -8.1422 -8.1422 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 14 15 16 17 18 23 24 30 36 44 45 46 47 48 49 51 52 53 54 29 26 32 34 21 35 41 1 2 1 4 5 50 6 4 10 11 55 12 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1500 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 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 00000371F07C3C000000000000000000000000000000000000003468C1820000000000C00000001A00000800000F14B08003020800000600880220D2080200000020000000080140000811101600010422400005A0000F0003CAECFC4F8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-dihydroxy-6-[(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-[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 3,4-dihydroxy-6-[(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-[[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 3,4-dihydroxy-6-[(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-[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 3,4-dihydroxy-6-[(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-[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 6-[(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-[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 3,4-dihydroxy-6-[(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-(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/C42H68O13/c1-37(2)17-21-20-9-10-24-40(6)13-12-26(38(3,4)23(40)11-14-42(24,8)41(20,7)16-15-39(21,5)25(44)18-37)53-36-33(30(48)29(47)32(54-36)34(50)51)55-35-31(49)28(46)27(45)22(19-43)52-35/h9,21-33,35-36,43-49H,10-19H2,1-8H3,(H,50,51) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PPWWANBMWAQXLQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 780.46599222 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C42H68O13 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 781.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 216 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 780.46599222 55 19 0 19 0 0 0 0 1 -1