70692466 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 32 33 33 34 34 34 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 41 41 41 42 44 44 44 45 45 45 46 46 47 47 48 48 49 49 50 50 50 51 51 52 53 53 54 54 54 55 57 57 33 46 43 48 42 43 46 50 48 54 47 110 49 113 51 114 52 115 53 118 55 119 56 120 56 57 121 17 19 21 30 18 26 58 20 28 34 22 27 36 23 25 59 23 60 61 24 32 62 63 29 37 64 33 41 42 32 65 66 31 67 68 35 69 70 31 38 43 71 72 73 74 75 76 35 77 78 79 80 81 82 83 84 85 39 86 87 40 88 89 40 44 45 90 91 92 93 94 95 96 97 98 99 100 101 47 102 49 103 51 104 52 105 52 56 106 53 107 108 55 109 55 57 111 112 116 117 1 1 1 1 2 2 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 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 16 17 21 19 30 2 1 17 16 18 26 58 1 1 18 17 28 20 34 2 1 19 16 22 27 36 1 1 20 18 23 25 59 1 1 24 22 29 37 64 1 1 25 20 41 33 42 2 1 29 24 31 38 43 1 1 33 1 35 25 77 2 1 46 1 47 5 102 2 1 47 7 46 49 103 1 1 48 2 51 6 104 2 1 49 8 52 47 105 2 1 50 5 52 56 106 1 1 51 9 48 53 107 1 1 52 10 49 50 108 1 1 53 11 55 51 109 2 1 54 6 55 57 111 1 1 55 12 53 54 112 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 7.862 6.001 5.41 5.135 8.7453 4.269 9.5824 11.3259 6.001 11.349 4.269 2.5369 8.7685 10.5004 2.5369 6.9067 7.7765 7.8006 6.899 6.9067 6.0006 7.7611 6.0006 7.7691 6.9067 8.6387 5.9851 8.7565 6.8671 5.9206 5.969 8.631 7.8505 8.6588 8.7816 5.9155 8.717 6.8503 8.7254 7.7858 5.9067 6.41 6.001 9.7254 9.2287 8.7338 9.594 5.135 10.4657 9.6171 5.135 10.4773 4.269 3.403 3.403 9.6286 2.5369 8.5191 6.1722 5.3898 5.7916 5.7916 5.3898 8.5003 9.2484 8.8552 5.785 5.3727 8.952 9.3697 5.8176 5.3092 6.0235 5.3599 5.751 9.1655 7.3165 8.3406 9.1909 8.9771 9.3899 9.0041 6.0279 5.3058 5.8032 9.3287 8.9216 6.2412 6.6323 7.3848 8.1831 5.9091 5.2867 5.9043 6.7221 9.7278 10.3454 9.723 8.693 9.5408 9.7645 8.7266 10.1273 5.135 11.0062 9.0838 5.135 10.4844 3.732 10.1157 3.403 3.403 11.3187 6.538 11.8823 1.9264 2.3249 3.732 2 8.7756 2 4.2294 -5.0291 3.566 -3.5291 5.7193 -5.0291 3.2094 4.1894 -7.0291 6.1892 -8.0291 -7.0291 7.7192 7.6991 -4.0291 -0.4601 0.0332 1.0746 -1.46 1.6092 0.0538 -1.9667 1.0954 -3.0083 2.6942 -0.4734 -1.9599 1.5878 -3.5291 -0.6261 -3.0014 -1.4734 3.2295 0.5613 2.6726 -1.2788 -3.5362 -4.614 -4.6212 -5.1637 2.6981 3.5622 -4.0291 -4.6174 -5.4853 4.7194 4.2094 -5.5291 4.6993 6.2092 -6.5291 5.6993 -7.0291 -5.5291 -6.5291 7.2092 -5.0291 0.4468 2.0371 0.1599 -0.5299 1.6791 0.9893 -2.5748 -0.5858 0.1075 -1.373 -2.0565 0.9995 1.6798 -0.0147 -0.729 -1.2375 -2.8859 -3.5818 -1.7875 3.5446 0.0292 0.2431 1.0934 2.5524 3.2513 -0.6691 -1.1664 -1.8885 -3.6376 -2.951 -4.4985 -5.1944 -5.6366 -5.6397 3.3181 2.7005 2.0781 4.0979 -5.2374 -4.615 -3.9974 -5.7974 -6.021 -5.1732 4.0994 3.8932 -4.9091 5.0031 6.5254 -7.1491 6.3192 -7.3391 2.8933 -4.9091 -7.1491 3.5694 -6.7191 5.873 -4.9215 -5.6117 -8.3391 -6.7191 8.3391 -3.7191 5 6 5 6 6 5 5 5 5 6 5 5 6 6 6 5 5 5 6 16 17 18 19 20 24 25 29 33 46 47 48 49 50 51 52 53 54 55 30 58 34 36 59 64 41 43 1 1 7 2 8 56 9 10 11 57 12 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1620 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3C000000000000000000000000000000000000003468C1820000000000C00000001A00000800000F14B08003020800000600880228D2880200000020000000080140000811101600010422400005A0000F0003CAECFCCF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycarbonyl-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,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-8a-[oxo-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]methyl]-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>S</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><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>)-4-formyl-4,6<I>a</I>,6<I>b</I>,11,11,14<I>b</I>-hexamethyl-8<I>a</I>-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxycarbonyl-4-methanoyl-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-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,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxycarbonyl-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/C42H64O15/c1-37(2)13-15-42(36(53)57-34-30(49)27(46)26(45)22(18-43)54-34)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-31(50)28(47)29(48)32(56-35)33(51)52/h7,19,21-32,34-35,43,45-50H,8-18H2,1-6H3,(H,51,52)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,38-,39-,40+,41+,42-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KFNNEUAROQLUQS-ZJDNFKTFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 808.42452133 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C42H64O15 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 808.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)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(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 250 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 808.42452133 57 19 19 0 0 0 0 0 1 -1