68009873 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 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 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 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 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 45 46 46 47 47 48 48 48 49 49 50 50 50 51 52 53 53 54 54 55 55 56 56 56 57 30 46 31 46 50 45 47 53 49 113 51 114 53 56 52 116 52 117 54 121 55 122 57 123 58 124 58 18 19 21 32 18 20 28 34 31 59 24 27 35 22 23 60 23 61 62 30 40 41 63 64 25 36 26 37 65 29 38 43 29 66 67 33 68 69 70 71 33 72 36 73 74 75 76 77 78 79 80 81 82 83 84 39 85 86 42 87 88 42 44 45 89 90 91 92 93 94 95 96 97 98 99 100 101 102 48 47 103 49 104 105 106 107 51 108 51 52 109 110 111 54 112 55 115 57 118 57 58 119 120 1 1 2 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 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 16 18 21 19 32 2 1 17 18 28 20 34 2 1 18 16 17 31 59 1 1 19 16 24 27 35 1 1 20 17 23 22 60 2 1 25 24 26 37 65 1 1 26 25 29 38 43 1 1 30 1 33 22 72 2 1 39 37 42 44 45 1 1 46 1 3 47 103 3 1 47 5 46 49 104 1 1 49 6 51 47 108 2 1 50 3 51 52 109 1 1 51 7 49 50 110 1 1 53 5 54 8 112 2 1 54 11 53 55 115 1 1 55 12 57 54 118 2 1 56 8 57 58 119 1 1 57 13 55 56 120 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 6.8671 5.172 5.135 4.3882 6.8671 5.135 3.403 6.001 2.5369 3.403 8.5991 8.5991 6.8671 5.135 4.269 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 5.8747 5.135 4.269 4.269 3.403 6.8671 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 6.001 6.4164 6.1764 5.3331 4.5981 4.269 4.269 3.403 7.404 4.5981 3.403 8.27 2 2.866 7.7331 5.4641 6.3301 8.5991 9.136 7.404 5.672 -2.131 2.0593 -2.131 7.5519 -4.131 -5.131 -4.131 -5.631 -2.631 -1.1309 -5.131 -7.131 -8.131 -8.131 -6.631 2.5693 1.0244 2.0659 3.5693 0.5001 2.0659 -0.5848 1.0244 4.0659 5.1074 5.6386 4.0796 0.5001 5.1212 -1.1309 2.5626 2.7467 -0.5848 1.5277 3.3994 3.5626 5.6243 6.7236 6.7091 -0.5771 -1.447 7.2624 6.1486 6.6937 7.5673 -2.631 -3.631 8.441 -4.131 -2.631 -3.631 -2.131 -5.131 -5.631 -6.631 -6.631 -7.131 -7.131 1.6381 0.0808 1.9669 2.652 0.4431 1.1375 4.6654 3.4951 4.1834 1.0862 0.4011 5.0128 5.7041 -1.4399 2.1366 2.8567 3.3569 -0.4717 -1.1661 2.0634 1.8398 0.992 2.7884 3.2941 4.0104 3.8705 5.7186 5.0367 6.6151 7.3064 -1.1971 -0.5723 0.0429 -1.7611 -1.9815 -1.1328 7.7399 7.7338 5.6152 6.4647 6.6819 7.3136 6.6841 6.0738 -2.0109 -4.2509 8.1393 8.9826 8.7426 -4.441 -2.0109 -4.2509 -2.751 -4.821 -5.441 -4.7509 -5.941 -2.321 -0.8209 -7.251 -6.321 -7.441 -4.511 -6.821 -8.441 -8.441 5 5 6 6 6 5 5 5 6 3 6 5 5 6 5 6 5 5 6 16 17 18 19 20 25 26 30 39 46 47 49 50 51 53 54 55 56 57 32 34 59 35 60 65 43 1 44 1 5 6 52 7 5 11 12 58 13 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1680 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,6R)-6-[(3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-acetyl-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]-6-(dihydroxymethyl)-4,5-dihydroxy-tetrahydropyran-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-[[(3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-acetyl-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]-6-(dihydroxymethyl)-4,5-dihydroxy-3-oxanyl]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>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-2-[[(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-acetyl-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]-6-(dihydroxymethyl)-4,5-dihydroxyoxan-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-[(3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-acetyl-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]-6-(dihydroxymethyl)-4,5-dihydroxyoxan-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-[(3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-ethanoyl-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]-6-[bis(oxidanyl)methyl]-4,5-bis(oxidanyl)oxan-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-[(3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-acetyl-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]-6-(dihydroxymethyl)-4,5-dihydroxy-tetrahydropyran-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/C43H66O15/c1-19(44)40(5)14-13-39(4)15-16-42(7)20(21(39)18-40)17-22(45)33-41(6)11-10-24(38(2,3)23(41)9-12-43(33,42)8)55-37-32(28(49)27(48)31(57-37)35(53)54)58-36-29(50)25(46)26(47)30(56-36)34(51)52/h17,21,23-33,35-37,46-50,53-54H,9-16,18H2,1-8H3,(H,51,52)/t21-,23-,24-,25-,26-,27-,28-,29+,30-,31-,32+,33+,36-,37?,39+,40-,41-,42+,43+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZWBLFBDDKGJYAH-UHLNGNCOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 822.44017139 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C43H66O15 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 823.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1(CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)C)C2C1)C)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)[C@]1(CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC6[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)C(=O)O)O)O)O)C)C)[C@@H]2C1)C)C)C 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 2021.05.07 822.44017139 58 19 18 1 0 0 0 0 1 -1