70693711 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 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 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 4 4 5 5 6 6 7 7 8 8 9 10 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 29 30 30 31 31 32 33 33 33 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 43 43 43 44 44 44 45 45 46 46 47 47 48 48 48 49 51 51 52 52 53 53 54 54 54 55 56 56 56 57 57 30 45 42 105 42 45 48 46 110 47 51 49 111 50 56 50 51 54 52 120 53 123 55 124 57 125 16 18 20 29 17 25 58 19 26 33 23 27 35 21 22 59 21 60 61 62 63 30 39 40 24 32 28 36 64 32 65 66 34 67 68 31 69 70 31 37 42 71 72 73 34 74 75 76 77 78 79 80 81 82 83 84 85 38 43 86 41 87 88 41 44 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 46 104 47 106 49 107 49 50 108 109 52 112 53 113 55 114 55 57 115 116 117 118 119 121 122 1 1 1 1 2 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 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 15 16 20 18 29 2 1 16 15 17 25 58 1 1 17 16 26 19 33 2 1 18 15 23 27 35 1 1 19 17 21 22 59 1 1 24 23 28 36 64 1 1 28 24 31 37 42 1 1 30 1 34 22 74 2 1 36 24 43 38 86 2 1 38 36 41 44 89 1 1 45 1 46 4 104 2 1 46 5 45 47 106 1 1 47 6 49 46 107 2 1 48 4 49 50 108 1 1 49 7 47 48 109 1 1 51 6 52 10 112 2 1 52 11 51 53 113 1 1 53 12 55 52 114 2 1 54 10 55 57 115 1 1 55 13 54 53 116 2 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 5.135 3.3812 2.4979 6.8671 5.135 6.8671 8.5991 9.4651 8.5991 5.135 6.8671 5.135 3.403 2.5369 4.234 5.098 5.1101 4.2378 4.21 3.322 3.31 4.1975 5.1057 5.1258 5.966 6.06 3.3298 4.2298 3.2498 5.135 3.3258 5.9698 5.9742 6.0726 3.2523 6.0798 4.2256 6.1007 3.1975 3.6908 5.1674 3.3696 6.934 6.9743 6.001 6.001 6.8671 7.7331 7.7331 8.5991 6.001 6.001 5.135 4.269 4.269 10.3312 3.403 5.8358 3.4706 3.1197 2.71 2.7004 3.0942 5.8519 6.1758 6.577 6.672 6.2623 2.7185 3.123 3.3598 2.6397 3.1398 5.6725 3.1144 2.7153 6.508 6.2862 6.5099 5.6621 6.2883 6.6821 3.147 2.6413 3.3576 6.0642 4.0143 3.6152 6.109 3.2023 2.5775 3.1927 3.1563 3.3767 4.2254 5.5702 4.7719 6.6116 7.4636 7.2563 7.276 7.5159 6.6726 6.001 2.8479 6.001 7.404 7.7331 8.27 4.5981 8.5991 6.001 6.001 4.5981 4.269 4.269 10.6412 10.8681 10.0212 7.404 3.8015 3.0044 5.672 3.403 2 -1.6428 7.6366 6.1467 -1.6428 -3.6428 -4.6428 -3.6428 -2.1428 -0.6428 -4.6428 -6.6428 -7.6428 -6.6428 -5.1428 3.0574 2.5541 1.5125 4.0574 0.9882 2.5541 1.5125 -0.0967 4.5541 5.5955 3.0507 0.9882 4.5678 6.1267 3.2348 -0.6428 5.6094 4.0507 2.0158 -0.0967 3.8876 6.1124 7.2117 7.1972 -0.089 -0.9588 7.7506 6.6367 5.5926 7.6838 -2.1428 -3.1428 -3.6428 -2.1428 -3.1428 -1.6428 -5.1428 -6.1428 -6.6428 -5.1428 -6.1428 -1.6428 -4.6428 2.1319 0.5689 3.1402 2.455 1.6257 0.9313 5.1536 2.4673 3.156 0.8892 1.5743 4.6715 3.9833 3.845 3.3449 2.6247 -0.9518 6.1923 5.5009 4.3586 1.4801 2.3279 2.5516 -0.6779 0.0165 4.4986 3.7823 3.2766 5.4926 7.7946 7.1032 7.8172 0.531 -0.0842 -0.709 -0.6447 -1.4934 -1.273 8.2219 8.2281 5.0629 5.2702 6.1222 7.1422 7.9855 8.2255 -1.5228 7.9528 -3.7628 -3.9528 -1.5228 -2.8328 -3.3328 -4.2628 -4.5228 -6.7628 -6.9528 -4.5228 -6.7628 -2.1798 -1.3328 -1.1059 -6.3328 -4.1679 -4.1679 -7.9528 -7.2628 -4.8328 6 5 6 5 5 6 6 6 6 5 6 5 6 6 5 5 6 5 5 5 15 16 17 18 19 24 28 30 36 38 45 46 47 48 49 51 52 53 54 55 29 58 33 35 59 64 42 1 43 44 1 5 6 50 7 6 11 12 57 13 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1570 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 7 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 00000371F07C3C000000000000000000000000000000000000003468C1820000000000C00000001A00000800000F14B08003020800000600880220D2080200000020000000080140000811101600010422400005A0000F0003CAECFCCF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (1<I>S</I>,2<I>R</I>,4<I>a</I><I>S</I>,6<I>a</I><I>R</I>,6<I>a</I><I>S</I>,6<I>b</I><I>R</I>,8<I>a</I><I>R</I>,10<I>S</I>,12<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-10-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-3,5-dihydroxy-6-methoxycarbonyl-4-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptamethyl-2,3,4,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,13,14<I>b</I>-tetradecahydro-1<I>H</I>-picene-4<I>a</I>-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-methoxycarbonyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-6-carbomethoxy-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C43H68O14/c1-20-11-16-43(38(51)52)18-17-41(6)22(27(43)21(20)2)9-10-25-40(5)14-13-26(39(3,4)24(40)12-15-42(25,41)7)55-37-32(49)33(31(48)34(57-37)35(50)53-8)56-36-30(47)29(46)28(45)23(19-44)54-36/h9,20-21,23-34,36-37,44-49H,10-19H2,1-8H3,(H,51,52)/t20-,21+,23-,24+,25-,26+,27+,28+,29+,30-,31+,32-,33+,34+,36+,37-,40+,41-,42-,43+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AZBAMFMUEZYIJY-CLPSDCFVSA-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 2021.05.07 808.46090684 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C43H68O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 809.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1C)C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 222 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 808.46090684 57 20 20 0 0 0 0 0 1 -1