44231979 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 19 19 19 8 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 2 1 3 1 7 -1 13 -1 18 -1 4 4 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 20 20 20 20 21 21 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 34 34 35 36 36 36 37 37 38 38 38 39 39 39 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 47 47 47 48 48 48 50 50 51 51 52 52 53 53 53 54 55 55 57 57 58 58 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58 59 117 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 6.3301 2 5.6905 7.1962 5.5011 5.4641 6.2038 4.7173 7.1962 5.4641 3.732 6.3301 2.866 3.732 8.9282 8.9282 7.1962 5.4641 4.5981 8.0972 7.2211 7.2331 8.0934 8.1211 9.0092 8.1337 9.0212 7.2254 7.2053 8.1013 9.0014 6.2712 9.0054 7.1962 6.3652 9.0813 6.2586 6.357 9.0788 6.3613 6.2514 8.1055 6.2305 9.1337 8.6404 7.1638 8.9615 5.2306 5.7172 6.3301 6.3301 5.4641 4.5981 4.5981 7.1962 3.732 8.0622 8.0622 6.3301 7.1962 5.4641 7.9676 8.8605 9.6212 9.2114 9.237 9.6308 6.4792 9.2082 9.6127 6.0689 5.6591 9.6159 9.2167 7.7337 9.1914 9.6915 8.9713 5.649 6.0428 6.669 5.8212 6.0449 8.9735 9.6898 9.1841 5.8232 5.6386 6.0536 8.716 8.3168 9.1384 9.7536 9.1289 8.1058 8.9545 9.1749 7.5593 6.761 9.2777 9.4948 8.6453 5.2211 4.6107 5.2402 6.3301 6.3301 4.9272 4.5981 4.0611 7.7331 4.9272 3.732 8.5991 8.0622 5.7932 6.6592 8.9282 9.4651 7.7331 -8.9651 -2.4651 8.9651 -2.4651 1.7252 -2.4651 8.1068 7.2178 -4.4651 -5.4651 -4.4651 -5.9651 -2.9651 -1.4651 -5.4651 -7.4651 -8.4651 -8.4651 -6.9651 2.2352 0.6903 1.7318 3.2352 0.166 1.7318 -0.9189 0.6903 3.7318 4.7732 5.3045 3.7455 0.166 4.7871 -1.4651 2.2285 2.4126 -0.9189 1.1936 3.0653 3.2285 5.2902 6.3894 6.375 -0.9112 -1.7811 6.9283 5.8144 6.3596 7.2332 -2.9651 -3.9651 -4.4651 -2.9651 -3.9651 -5.4651 -2.4651 -5.9651 -6.9651 -6.9651 -7.4651 -7.4651 1.304 -0.2533 1.6328 2.3179 0.109 0.8034 4.3313 3.161 3.8492 0.7521 0.067 4.6787 5.37 -1.774 1.8024 2.5226 3.0228 -0.8058 -1.5002 1.7293 1.5057 0.6579 2.4543 2.96 3.6763 3.5364 5.3845 4.7026 6.281 6.9723 -1.5312 -0.9065 -0.2912 -2.0952 -2.3156 -1.467 7.4058 7.3997 5.2811 6.1306 6.3478 6.9795 6.35 5.7396 -2.3451 -4.5851 -4.7751 -2.3451 -3.6551 -5.1551 -5.7751 -5.0851 -6.2751 -7.5851 -6.6551 -7.7751 -4.8451 -7.1551 -8.7751 5 5 6 6 6 5 5 5 6 6 6 5 5 6 5 6 5 5 6 20 21 22 23 24 29 30 34 43 50 51 52 53 54 55 57 58 59 60 36 38 62 39 63 68 47 4 48 4 9 10 56 11 9 15 16 61 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1710 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3E000060000000000000000000000000000000003468C1820000000000C00000001A00000800000F14B080030208000006008802A0D2080200000020000000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tripotassium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxylato-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-carboxylato-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tripotassium;(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxylato-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-carboxylato-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tripotassium;(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[(2<I>S</I>,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-carboxylato-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-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tripotassium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxylato-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-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tripotassium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxylato-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-carboxylato-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tripotassium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxylato-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-carboxylato-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C42H62O16.3K/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);;;/q;3*+1/p-3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;;;/m0.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZXHXYXSTAYNRLQ-DWJAGBRCSA-K Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 936.2714302 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C42H59K3O16 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 937.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)[O-])C)C)C)C.[K+].[K+].[K+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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)C(=O)[O-])O)O)O)C)(C)C(=O)[O-].[K+].[K+].[K+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 276 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 936.2714302 61 19 19 0 0 0 0 0 4 -1