71264311 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 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 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 30 44 36 102 39 104 44 47 45 49 46 110 48 111 49 53 50 114 50 51 118 52 119 54 120 15 17 19 29 16 25 55 18 27 32 20 26 34 21 22 56 22 57 58 23 31 30 39 40 59 60 24 35 61 28 36 41 31 62 63 28 64 65 33 66 67 68 69 70 71 72 33 73 74 75 76 77 78 79 80 81 82 37 83 84 38 85 38 42 43 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 45 103 46 105 48 106 48 50 107 108 51 109 52 112 54 113 54 115 116 117 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 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 14 15 17 19 29 3 1 15 14 16 25 55 3 1 16 15 18 27 32 3 1 17 14 20 26 34 3 1 18 16 21 22 56 3 1 21 18 30 39 40 3 1 23 20 24 35 61 3 1 24 23 28 36 41 3 1 30 1 21 33 73 3 1 36 2 24 38 85 3 1 44 1 4 45 103 3 1 45 5 44 46 105 3 1 46 6 45 48 106 3 1 47 4 48 50 107 3 1 48 7 46 47 108 3 1 49 5 8 51 109 3 1 51 11 49 52 112 3 1 52 12 51 54 113 3 1 54 13 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 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 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 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 2 5.3905 5.789 6.3301 9.136 8.5991 6.3301 -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 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 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 -2.0222 -6.2246 -6.9149 -7.1422 -5.1422 -7.4522 -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 21 23 24 30 36 44 45 46 47 48 49 51 52 54 29 25 32 34 22 40 35 41 1 2 1 5 6 50 7 5 11 12 13 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1470 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-(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-trihydroxytetrahydropyran-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-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-trihydroxyoxan-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-trihydroxyoxan-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]-3,4-bis(oxidanyl)-5-[3,4,5-tris(oxidanyl)oxan-2-yl]oxy-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-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C41H66O13/c1-36(2)16-21-20-8-9-24-38(4)12-11-26(39(5,19-42)23(38)10-13-41(24,7)40(20,6)15-14-37(21,3)25(44)17-36)52-35-32(29(47)28(46)31(53-35)33(49)50)54-34-30(48)27(45)22(43)18-51-34/h8,21-32,34-35,42-48H,9-19H2,1-7H3,(H,49,50) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LASVNNIDKPXXMG-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 2021.05.07 766.45034216 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C41H66O13 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 767.0 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(CO7)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(CO7)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 2021.05.07 766.45034216 54 19 0 19 0 0 0 0 1 -1