67643958 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 26 26 26 27 27 28 29 29 29 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 36 36 37 37 37 38 38 39 39 39 40 40 40 41 41 42 42 43 43 44 44 44 45 27 41 25 87 36 95 38 96 41 44 42 101 43 102 45 103 46 104 46 12 14 16 26 13 23 47 15 24 29 17 22 31 18 19 48 18 49 50 20 28 51 52 27 36 37 21 32 53 25 33 38 25 54 55 28 56 57 30 58 59 60 61 62 63 30 64 65 66 67 68 69 70 71 72 73 34 74 75 35 76 77 35 39 40 78 79 80 81 82 83 84 85 86 88 89 90 91 92 93 42 94 43 97 45 98 45 46 99 100 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 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 11 12 16 14 26 2 1 12 11 13 23 47 1 1 13 12 24 15 29 2 1 14 11 17 22 31 1 1 15 13 18 19 48 1 1 19 15 27 36 37 1 1 20 17 21 32 53 1 1 21 20 25 33 38 1 1 25 2 22 21 60 2 1 27 1 30 19 64 2 1 41 1 42 5 94 2 1 42 6 41 43 97 1 1 43 7 45 42 98 2 1 44 5 45 46 99 1 1 45 8 43 44 100 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 6.8671 9.5424 9.3112 8.6209 5.135 6.8671 5.135 3.403 2.5369 3.403 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 3.403 7.6385 8.5314 9.2921 8.8824 8.9079 9.3017 6.1502 8.8791 9.2836 5.4251 5.8263 5.7398 5.33 9.2127 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 8.3869 7.9877 7.2302 6.4319 9.3855 8.6922 7.7767 8.6254 8.8458 8.8512 9.2417 10.0793 5.9202 5.0699 4.856 4.892 4.2816 4.9111 6.001 9.9312 9.1542 6.001 4.5981 4.269 3.732 7.404 5.672 3.403 2 -3.1941 4.558 -2.5024 6.0853 -3.1941 -5.1941 -6.1941 -5.1941 -3.6941 -2.1941 1.5061 1.0028 -0.0388 2.5061 -0.5631 1.0028 3.0027 -0.0388 -1.648 4.0442 4.5754 3.0164 1.4994 -0.5631 4.058 1.6835 -2.1941 2.4994 0.4645 -1.648 2.3362 4.5611 5.6604 5.6459 6.1992 -1.6403 -2.5102 5.0854 6.5041 5.6305 -3.6941 -4.6941 -5.1941 -3.6941 -4.6941 -3.1941 0.5749 -0.9824 0.9037 1.5888 -0.62 0.0743 3.6023 2.4319 3.1202 1.6047 0.916 0.023 -0.6621 3.747 1.0734 1.7936 2.2937 -2.5031 2.8073 1.0003 0.7766 -0.0712 -1.5349 -2.2292 1.7252 2.2309 2.9472 4.6554 3.9735 5.5519 6.2433 6.6767 6.6706 -1.4238 -1.0306 -2.8243 -3.0447 -2.196 4.5052 5.2001 4.248 6.8224 7.0362 6.1859 6.2504 5.6209 5.0106 -3.0741 -2.4977 6.4015 -5.3141 -5.5041 -3.0741 -4.3841 -4.8841 -6.5041 -5.8141 -3.3841 5 6 5 6 6 5 5 5 5 5 5 6 5 5 6 11 12 13 14 15 19 20 21 25 27 41 42 43 44 45 26 47 29 31 48 37 53 38 2 1 1 6 7 46 8 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1240 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3C000000000000000000000000000000000000003460C1820000000000C00000001A00000800000F14B08003020800000600880220D2080200000020000000080140000811101600010422400005A0000F0003CAECFC4F8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-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-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-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-[[(3<I>S</I>,4<I>R</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>S</I>,8<I>a</I><I>S</I>,12<I>a</I><I>S</I>,14<I>a</I><I>R</I>,14<I>b</I><I>R</I>)-8-hydroxy-4,8<I>a</I>-bis(hydroxymethyl)-4,6<I>a</I>,6<I>b</I>,11,11,14<I>b</I>-hexamethyl-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]-3,4,5-trihydroxyoxane-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-4,8a-dimethylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C36H58O10/c1-31(2)13-14-36(18-38)20(15-31)19-7-8-22-32(3)11-10-24(45-30-27(42)25(40)26(41)28(46-30)29(43)44)33(4,17-37)21(32)9-12-34(22,5)35(19,6)16-23(36)39/h7,20-28,30,37-42H,8-18H2,1-6H3,(H,43,44)/t20-,21+,22+,23-,24-,25-,26-,27+,28-,30+,32-,33-,34+,35+,36+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MMWZRTLKIJFMKK-VEXFGUAASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 650.40299804 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C36H58O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 650.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)CO)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 177 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 650.40299804 46 15 15 0 0 0 0 0 1 -1