70017733 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 4 4 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 18 19 19 19 20 20 20 21 21 22 22 22 22 23 23 23 24 24 24 24 25 25 26 27 27 28 28 29 29 30 30 31 31 32 32 34 35 35 36 36 37 38 39 40 40 40 41 42 42 43 43 44 44 44 45 45 45 46 47 47 48 48 50 50 51 51 52 53 54 54 55 56 56 57 58 59 59 59 26 80 28 81 30 82 32 83 33 34 93 38 95 37 46 102 49 57 59 108 109 110 111 19 25 27 29 44 45 49 100 101 53 55 20 21 23 60 21 32 61 25 35 62 63 64 26 28 29 65 27 66 67 26 30 31 68 69 70 71 72 73 33 34 37 74 36 40 33 38 42 75 39 47 76 41 43 39 41 49 77 78 79 46 48 50 51 84 85 86 87 88 89 90 52 91 92 53 54 55 94 52 96 97 56 57 98 99 58 103 58 104 105 106 107 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 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 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 18 20 23 21 60 2 1 19 14 21 32 61 1 1 20 18 35 25 62 2 1 22 26 29 28 65 2 1 24 26 31 30 68 2 1 26 1 24 22 71 2 1 28 2 22 33 34 1 1 29 15 22 37 74 1 1 30 3 24 36 40 1 1 32 4 19 42 75 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 8.6814 7.8154 10.9314 7.3044 8.6814 6.5904 10.4299 5.1513 12.2671 5.1552 4.6402 0.5369 0.5369 9.728 6.933 4.2834 8.1704 10.594 9.0364 11.9833 10.0023 7.8154 9.9646 9.5475 11.5607 8.6814 9.0986 7.8154 6.9215 10.4414 9.5475 8.1704 8.6814 6.9215 12.923 11.3475 6.0154 10.4414 6.0154 9.9314 11.3475 8.1704 12.2786 6.0729 7.8048 12.2786 13.689 7.3044 5.1513 9.0364 13.2224 13.2224 7.3044 6.4104 9.0364 6.4104 5.5043 5.5043 3.7723 11.3301 9.8207 11.9923 9.836 10.5979 7.822 10.5186 9.6703 10.2869 11.2817 12.1185 9.2184 8.8043 8.5446 7.4626 8.1704 13.0306 10.4648 9.6152 9.3981 9.2184 7.4169 10.6152 7.3044 12.2715 6.389 5.5395 5.7567 8.1086 8.3453 7.501 13.5814 14.2716 5.9811 9.5733 10.9632 13.7582 13.7582 6.4176 9.5733 3.7476 4.281 12.8004 6.4176 4.9686 3.4644 3.2342 4.0802 1.0739 0 1.0739 0 14.3191 10.8191 14.2256 4.1546 10.3191 10.3409 10.2846 13.3433 10.2415 10.295 2.6788 6.0783 8.7787 5.3703 14.3537 11.7917 0.6546 5.8703 4.1546 5.3183 3.8958 12.8191 7.2193 12.8191 4.412 13.3191 6.7193 11.8191 13.3538 13.3538 11.8191 3.6546 11.3191 11.2845 5.6603 12.84 12.84 11.2845 11.7983 14.214 11.7983 2.6546 13.3969 14.8637 14.8437 11.2414 5.0175 2.1546 11.295 2.1546 12.8616 11.7767 1.1546 2.6893 1.1546 0.62 2.1754 1.1338 2.1821 6.2953 4.4824 5.9382 3.2985 3.7236 13.6691 7.4976 7.765 12.3998 3.8582 4.1414 13.6291 7.265 6.441 13.6565 4.2746 6.2709 14.5302 14.7473 13.8978 14.6291 10.3442 14.7589 4.7746 14.0168 15.397 15.1799 14.3304 14.3032 15.1475 15.3842 4.4069 5.2296 10.2262 2.4646 9.9684 13.1737 11.4646 3.3092 0.8446 11.4796 12.4117 9.9253 0 0.8217 2.7202 1.8742 1.644 6.3883 6.3883 9.0887 9.0887 8 8 5 6 5 5 5 5 5 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 19 20 22 24 26 28 29 30 32 36 36 41 42 42 43 46 48 48 50 51 53 54 56 57 53 55 60 61 35 65 68 1 2 15 3 4 41 43 46 48 50 51 52 53 54 55 52 56 57 58 58 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1460 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FBC000000000000000000000000000000000000003C78F1620000000000B1F400001E00100800000D7CE19E063EC6F3481600A803B577540282882031222008D821FE6CD80F37FECEB1BB84702867E011D9F907FEFEFFAE80400100001A0000C080061000340000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(R)-(6-methoxy-4-quinolyl)-[(2S,4S,5R)-5-vinylquinuclidin-2-yl]methanol;dihydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-4-quinolinyl)methanol;dihydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>S</I>,4<I>a</I><I>R</I>,5<I>S</I>,5<I>a</I><I>R</I>,6<I>S</I>,12<I>a</I><I>R</I>)-4-(dimethylamino)-1,5,6,10,11,12<I>a</I>-hexahydroxy-6-methyl-3,12-dioxo-4,4<I>a</I>,5,5<I>a</I>-tetrahydrotetracene-2-carboxamide;(<I>R</I>)-[(2<I>S</I>,4<I>S</I>,5<I>R</I>)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-6-methyl-1,5,6,10,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(R)-(6-methoxy-4-quinolyl)-[(2S,4S,5R)-5-vinylquinuclidin-2-yl]methanol;dihydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H24N2O9.C20H24N2O2.2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2*1H2/t12-,13-,14+,17+,21-,22+;13-,14-,19-,20+;;/m10../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PZBOTOQHNYGFHF-HQLAWOLRSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 820.35308773 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C42H52N4O13 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 820.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.O.O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.O.O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 249 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 820.35308773 59 10 10 0 0 0 0 0 4 -1