24838406 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 17 18 19 20 20 20 21 21 21 22 22 22 22 23 23 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 36 36 37 38 38 38 39 39 40 40 40 41 41 41 42 43 43 43 44 44 44 45 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49 1 1 36 1 39 28 82 2 1 45 43 48 50 51 1 1 52 1 3 53 113 1 1 53 6 52 54 114 1 1 54 7 56 53 116 2 1 55 3 56 58 117 1 1 56 8 54 55 118 1 1 57 6 59 9 119 2 1 59 12 57 60 122 1 1 60 13 62 59 123 2 1 61 9 62 63 124 1 1 62 14 60 61 126 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 10.3654 8.6703 8.6333 9.373 7.8866 10.3654 8.6333 6.9013 9.4994 6.0353 6.9013 12.0974 12.0974 10.3654 8.6333 7.7673 0 0 3.4641 2.5981 1.732 11.2664 10.3903 10.4024 11.2626 11.2904 12.1784 11.3029 12.1904 10.3946 10.3746 11.2706 12.1706 9.4404 12.1747 10.3654 9.5344 12.2506 9.4278 9.5262 12.2481 9.5306 9.4206 11.2748 9.3997 12.3029 11.8096 10.333 12.1308 8.3999 8.8864 9.4994 9.4994 8.6333 7.7673 7.7673 10.3654 6.9013 11.2314 11.2314 9.4994 10.3654 8.6333 1.732 0.866 1.732 0.866 2.5981 11.1368 12.0298 12.7904 12.3807 12.4062 12.8 9.6485 12.3774 12.7819 9.2381 8.8284 12.7851 12.386 10.9029 12.3606 12.8607 12.1406 8.8183 9.2121 9.8383 8.9905 9.2142 12.1428 12.8591 12.3534 8.9924 8.8079 9.2229 11.8852 11.4861 12.3077 12.9229 12.2981 11.2751 12.1237 12.3441 10.7285 9.9302 12.4469 12.6641 11.8146 8.3903 7.7799 8.4094 9.4994 10.0363 9.0548 9.1703 7.7673 7.2304 10.9023 8.0964 6.9013 11.7683 11.2314 8.9624 5.4983 9.8284 12.0974 12.6344 10.9023 9.1703 3.135 2.3521 1.732 1.112 1.732 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 9.207 7.207 7.207 8.707 7.207 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 9.207 8.707 10.207 7.707 7.707 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 9.017 10.207 10.827 10.207 6.587 9.827 8 8 8 8 5 5 6 6 6 5 5 5 6 6 6 5 5 6 5 6 5 5 6 8 8 20 20 21 21 22 23 24 25 26 31 32 36 45 52 53 54 55 56 57 59 60 61 62 64 65 64 68 67 68 38 40 69 41 70 75 49 1 50 1 6 7 58 8 6 12 13 63 14 65 67 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1960 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 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 00000371F07F3E000000000000000000000000000000000000003468C1820000000000C00000001E00100800000F1CB18003030802C006008802A5D258028000002020000008014000489310160001042240000DB5221F0143CAECFCCF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (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;5-hydroxy-6-methyl-1H-pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (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;5-hydroxy-6-methyl-1H-pyrimidine-2,4-dione 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-[(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;5-hydroxy-6-methyl-1<I>H</I>-pyrimidine-2,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (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;5-hydroxy-6-methyl-1H-pyrimidine-2,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (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;6-methyl-5-oxidanyl-1H-pyrimidine-2,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (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;5-hydroxy-6-methyl-uracil InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C42H62O16.C5H6N2O3/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;1-2-3(8)4(9)7-5(10)6-2/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);8H,1H3,(H2,6,7,9,10)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ULLXJPGGVUNQQZ-OOFFSTKBSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 964.44162794 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C47H68N2O19 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 965.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=O)NC(=O)N1)O.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 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=O)NC(=O)N1)O.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 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 346 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 964.44162794 68 19 19 0 0 0 0 0 2 -1