70694057 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 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 16 16 17 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 30 30 31 32 32 32 33 33 34 34 34 35 35 35 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 43 43 43 44 44 44 46 46 47 47 48 48 49 49 49 50 51 51 53 53 54 54 55 55 55 56 57 57 30 46 31 46 49 45 104 45 47 51 48 109 50 110 51 55 52 115 52 53 116 54 119 56 120 57 121 18 19 21 32 18 20 28 34 31 58 24 27 35 22 23 59 23 60 61 30 40 41 62 63 25 36 26 37 64 29 38 43 29 65 66 33 67 68 69 70 33 71 36 72 73 74 75 76 77 78 79 80 81 82 83 39 84 85 42 86 87 42 44 45 88 89 90 91 92 93 94 95 96 97 98 99 100 101 47 102 48 103 50 105 50 52 106 107 53 108 54 111 56 112 56 57 113 114 117 118 1 1 2 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 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 16 18 21 19 32 2 1 17 18 28 20 34 2 1 18 16 17 31 58 1 1 19 16 24 27 35 1 1 20 17 23 22 59 2 1 25 24 26 37 64 1 1 26 25 29 38 43 1 1 30 1 33 22 71 2 1 39 37 42 44 45 1 1 46 1 3 47 102 1 1 47 6 46 48 103 1 1 48 7 50 47 105 2 1 49 3 50 52 106 1 1 50 8 48 49 107 1 1 51 6 53 9 108 2 1 53 12 51 54 111 1 1 54 13 56 53 112 2 1 55 9 56 57 113 1 1 56 14 54 55 114 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 6.8671 5.172 5.135 5.8747 4.3882 6.8671 5.135 3.403 6.001 2.5369 3.403 8.5991 8.5991 6.8671 5.135 7.7681 6.892 6.904 7.7643 7.792 8.6801 7.8046 8.6921 6.8963 6.8762 7.7722 8.6723 5.9421 8.6763 6.8671 6.0361 8.7522 5.9295 6.0279 8.7497 6.0322 5.9223 7.7764 5.9014 8.8046 8.3113 6.8347 8.6324 4.9015 5.3881 6.001 6.001 5.135 4.269 4.269 6.8671 3.403 7.7331 7.7331 6.001 6.8671 5.135 7.6385 8.5314 9.2921 8.8824 8.9079 9.3017 6.1502 8.8791 9.2836 5.7398 5.33 9.2868 8.8876 7.4046 8.8623 9.3624 8.6422 5.3199 5.7137 6.34 5.4922 5.7158 8.6444 9.3607 8.855 5.4941 5.3095 5.7246 8.3869 7.9877 8.8094 9.4246 8.7998 7.7767 8.6254 8.8458 7.2302 6.4319 8.9486 9.1657 8.3162 4.892 4.2816 4.9111 6.001 6.538 5.5565 5.672 4.269 3.732 7.404 4.5981 3.403 8.27 7.7331 5.4641 7.404 2 9.136 4.923 4.5244 9.136 7.404 5.672 -2.397 1.7932 -2.397 8.1749 7.2858 -4.397 -5.397 -4.397 -5.897 -2.897 -1.397 -5.397 -7.397 -8.397 -8.397 2.3032 0.7583 1.7999 3.3032 0.234 1.7999 -0.8509 0.7583 3.7999 4.8413 5.3725 3.8136 0.234 4.8552 -1.397 2.2966 2.4807 -0.8509 1.2617 3.1334 3.2965 5.3583 6.4575 6.4431 -0.8432 -1.713 6.9964 5.8825 6.4276 7.3013 -2.897 -3.897 -4.397 -2.897 -3.897 -5.397 -2.397 -5.897 -6.897 -6.897 -7.397 -7.397 1.3721 -0.1853 1.7009 2.386 0.1771 0.8715 4.3994 3.2291 3.9173 0.8201 0.135 4.7467 5.4381 -1.706 1.8705 2.5907 3.0908 -0.7377 -1.4321 1.7974 1.5737 0.7259 2.5224 3.0281 3.7444 3.6045 5.4526 4.7706 6.3491 7.0404 -1.4632 -0.8384 -0.2232 -2.0272 -2.2476 -1.3989 7.4739 7.4677 5.3492 6.1987 6.4158 7.0476 6.4181 5.8077 -2.277 -3.587 8.707 -4.707 -2.277 -3.587 -5.087 -5.707 -5.017 -6.207 -7.517 -6.587 -7.707 -2.587 -5.707 -6.8144 -7.5047 -7.087 -8.707 -8.707 5 5 6 6 6 5 5 5 6 6 6 5 5 6 5 6 5 5 6 16 17 18 19 20 25 26 30 39 46 47 48 49 50 51 53 54 55 56 32 34 58 35 59 64 43 1 44 1 6 7 52 8 6 12 13 57 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1650 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3C000000000000000000000000000000000000003468C1820000000000C00000001A00000800000F14B080030208000006008802A0D2080200000020000000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-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 (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[[(2S,3R,4S,5S,6R)-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 (2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-6-[[(3<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>,11<I>S</I>,12<I>a</I><I>R</I>,14<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-11-carboxy-4,4,6<I>a</I>,6<I>b</I>,8<I>a</I>,11,14<I>b</I>-heptamethyl-14-oxo-2,3,4<I>a</I>,5,6,7,8,9,10,12,12<I>a</I>,14<I>a</I>-dodecahydro-1<I>H</I>-picen-3-yl]oxy]-3,4-dihydroxy-5-[(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]oxyoxane-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-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 (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-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 (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-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/C42H64O15/c1-37(2)23-8-11-42(7)32(21(44)16-19-20-17-39(4,36(52)53)13-12-38(20,3)14-15-41(19,42)6)40(23,5)10-9-24(37)55-35-31(28(48)27(47)30(56-35)33(50)51)57-34-29(49)26(46)25(45)22(18-43)54-34/h16,20,22-32,34-35,43,45-49H,8-15,17-18H2,1-7H3,(H,50,51)(H,52,53)/t20-,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 UESGIOZUTMALSQ-FNDKVILYSA-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 2021.05.07 808.42452133 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(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)C(=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