54757371 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 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 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 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 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 25 25 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 38 38 39 40 40 40 41 41 42 42 42 43 43 43 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 51 51 51 52 52 52 54 54 55 55 56 56 57 57 57 58 59 59 61 61 62 62 63 63 63 64 66 66 38 54 39 54 57 53 116 53 55 59 56 121 58 122 59 63 60 126 60 61 128 62 129 64 130 65 131 65 67 68 69 66 68 133 67 68 134 66 69 135 69 136 137 26 27 29 40 26 28 36 42 39 70 32 35 43 30 31 71 31 72 73 38 48 49 74 75 33 44 34 45 76 37 46 51 37 77 78 41 79 80 81 82 41 83 44 84 85 86 87 88 89 90 91 92 93 94 95 47 96 97 50 98 99 50 52 53 100 101 102 103 104 105 106 107 108 109 110 111 112 113 55 114 56 115 58 117 58 60 118 119 61 120 62 123 64 124 64 65 125 127 67 132 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 2 2 2 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 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 24 26 29 27 40 2 1 25 26 36 28 42 2 1 26 24 25 39 70 1 1 27 24 32 35 43 1 1 28 25 31 30 71 2 1 33 32 34 45 76 1 1 34 33 37 46 51 1 1 38 1 41 30 83 2 1 47 45 50 52 53 1 1 54 1 3 55 114 1 1 55 6 54 56 115 1 1 56 7 58 55 117 2 1 57 3 58 60 118 1 1 58 8 56 57 119 1 1 59 6 61 9 120 2 1 61 12 59 62 123 1 1 62 13 64 61 124 2 1 63 9 64 65 125 1 1 64 14 62 63 127 1 1 66 20 22 67 132 3 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 12.0407 10.3456 10.3086 11.0483 9.5619 12.0407 10.3086 8.5766 11.1747 7.7106 8.5766 13.7727 13.7727 12.0407 10.3086 9.4426 2.292 5.1399 2.155 3.3798 3.8798 1.6197 0.4608 12.9418 12.0656 12.0777 12.9379 12.9657 13.8537 12.9782 13.8657 12.07 12.0499 12.9459 13.8459 11.1157 13.85 12.0407 11.2097 13.9259 11.1032 11.2015 13.9234 11.2059 11.096 12.9501 11.075 13.9782 13.4849 12.0083 13.8061 10.0752 10.5618 11.1747 11.1747 10.3086 9.4426 9.4426 12.0407 8.5766 12.9067 12.9067 11.1747 12.0407 10.3086 2.5708 2.8798 4.1888 1.4118 12.8121 13.7051 14.4657 14.056 14.0815 14.4753 11.3238 14.0527 14.4572 10.9134 10.5037 14.4604 14.0613 12.5782 14.0359 14.536 13.8159 10.4936 10.8874 11.5136 10.6658 10.8895 13.8181 14.5344 14.0287 10.6677 10.4832 10.8982 13.5605 13.1614 13.983 14.5982 13.9734 12.9504 13.799 14.0194 12.4038 11.6056 14.1223 14.3394 13.4899 10.0656 9.4552 10.0847 11.1747 11.7116 10.7301 10.8456 9.4426 8.9057 12.5776 9.7717 8.5766 13.4437 12.9067 10.6377 7.1736 11.5038 13.7727 14.3097 12.5776 10.8456 2.4738 3.3798 4.2442 1.159 0.3318 0 6.31 10.5002 6.31 16.8819 15.9928 4.31 3.31 4.31 2.81 5.81 7.31 3.31 1.31 0.31 0.31 1.81 10.6883 8.6193 6.972 8.3405 9.8793 8.6193 7.3321 11.0102 9.4653 10.5069 12.0102 8.941 10.5069 7.8561 9.4653 12.5069 13.5483 14.0795 12.5206 8.941 13.5622 7.31 11.0035 11.1877 7.8561 9.9687 11.8404 12.0035 14.0653 15.1645 15.1501 7.8638 6.994 15.7034 14.5895 15.1346 16.0083 5.81 4.81 4.31 5.81 4.81 3.31 6.31 2.81 1.81 1.81 1.31 1.31 8.9283 9.8793 8.9283 7.6411 10.0791 8.5217 10.4079 11.093 8.8841 9.5785 13.1064 11.9361 12.6243 9.5271 8.842 13.4537 14.1451 7.001 10.5775 11.2977 11.7978 7.9693 7.2749 10.5044 10.2807 9.4329 11.2294 11.7351 12.4514 12.3115 14.1596 13.4776 15.0561 15.7474 7.2438 7.8686 8.4838 6.6798 6.4594 7.3081 16.1809 16.1747 14.0562 14.9057 15.1228 15.7546 15.1251 14.5147 6.43 5.12 17.414 4 6.43 5.12 3.62 3 3.69 2.5 1.19 2.12 6.12 1 3.93 1.62 0 0 8.3159 7.7205 10.3809 9.0341 6.7256 7.747 5 5 6 6 6 5 5 5 6 6 6 5 5 6 5 6 5 5 6 3 24 25 26 27 28 33 34 38 47 54 55 56 57 58 59 61 62 63 64 66 40 42 70 43 71 76 51 1 52 1 6 7 60 8 6 12 13 65 14 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1960 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBE000000000000000000000000000001600000003468C1820000000000C00000001E00100800000F14F18007030802C006008802A1D21802000000200000000881C800489150160001243240000DB7220F0103CAECFCCF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(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]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;(2,5-dioxoimidazolidin-4-yl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(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]-6-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid;(2,5-dioxo-4-imidazolidinyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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-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]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2,5-dioxoimidazolidin-4-yl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(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]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2,5-dioxoimidazolidin-4-yl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(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]-6-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid;1-[2,5-bis(oxidanylidene)imidazolidin-4-yl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(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]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;allantoin InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C42H62O16.C4H6N4O3/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;5-3(10)6-1-2(9)8-4(11)7-1/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H,(H3,5,6,10)(H2,7,8,9,11)/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 2021.05.07 XFAGQHREOPRJDG-OOFFSTKBSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 980.44777595 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C46H68N4O19 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 981.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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.C1(C(=O)NC(=O)N1)NC(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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.C1(C(=O)NC(=O)N1)NC(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 380 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 980.44777595 69 20 19 1 0 0 0 0 2 -1