13326389 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9 10 11 11 12 12 13 13 14 14 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 30 30 30 31 31 32 33 33 33 34 34 35 35 35 36 36 36 37 37 38 38 38 39 39 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 46 46 47 47 48 48 48 49 50 50 52 52 53 53 54 54 54 55 56 56 31 45 37 104 40 106 45 48 46 50 47 112 49 113 50 54 51 117 51 52 119 53 122 55 123 56 124 16 18 20 30 17 26 57 19 28 33 21 27 35 22 23 58 23 59 60 24 32 31 40 41 61 62 25 36 63 29 37 42 32 64 65 29 66 67 34 68 69 70 71 72 73 74 34 75 76 77 78 79 80 81 82 83 84 38 85 86 39 87 39 43 44 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 46 105 47 107 49 108 49 51 109 110 52 111 53 114 55 115 55 56 116 118 120 121 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 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 15 16 18 20 30 3 1 16 15 17 26 57 3 1 17 16 19 28 33 3 1 18 15 21 27 35 3 1 19 17 22 23 58 3 1 22 19 31 40 41 3 1 24 21 25 36 63 3 1 25 24 29 37 42 3 1 31 1 22 34 75 3 1 37 2 25 39 87 3 1 45 1 4 46 105 3 1 46 5 45 47 107 3 1 47 6 46 49 108 3 1 48 4 49 51 109 3 1 49 7 47 48 110 3 1 50 5 8 52 111 3 1 52 11 50 53 114 3 1 53 12 52 55 115 3 1 54 8 55 56 116 3 1 55 13 53 54 118 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 6.8671 8.6424 9.3112 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 7.8046 8.6921 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 5.135 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 9.3855 8.6922 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 9.9312 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 8.5991 7.404 4.5981 -1.8322 7.5222 -1.1406 -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 -0.2861 1.3231 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 -6.8322 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 -0.0619 0.3313 -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 -1.1358 -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 -7.4522 -8.1422 -8.1422 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 15 16 17 18 19 22 24 25 31 37 45 46 47 48 49 50 52 53 54 55 30 26 33 35 23 41 36 42 1 2 1 5 6 51 7 5 11 12 56 13 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1520 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 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 00000371F07C3C000000000000000000000000000000000000003468C1820000000000C00000001A00000800000F14B08003020800000600880220D2080200000020000000080140000811101600010422400005A0000F0003CAECFC4F8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-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-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-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-(hydroxymethyl)-4,6<I>a</I>,6<I>b</I>,8<I>a</I>,11,11,14<I>b</I>-heptamethyl-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-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-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-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-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-4,6a,6b,8a,11,11,14b-heptamethyl-4-methylol-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/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OKIHRVKXRCAJFQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 796.46090684 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C42H68O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 797.0 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)CO)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)CO)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 2019.06.18 236 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 796.46090684 56 20 0 20 0 0 0 0 1 -1