70494145 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 17 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12 13 13 13 14 14 15 15 15 15 16 16 16 16 17 18 18 19 19 20 20 21 21 23 24 24 25 26 27 28 28 28 29 30 30 31 31 31 32 32 32 33 35 35 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 42 42 42 43 43 43 83 17 51 18 52 20 53 22 23 61 26 62 25 33 67 34 14 82 19 31 32 34 65 66 37 41 17 18 19 44 17 20 21 45 46 22 23 25 47 24 28 22 26 27 29 30 27 29 34 48 49 50 33 35 54 55 56 57 58 59 60 36 36 63 64 38 42 68 39 69 70 40 71 72 41 73 74 75 76 43 77 78 79 80 81 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 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 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 15 17 19 18 44 2 1 16 17 21 20 45 2 1 17 2 16 15 46 2 1 18 3 15 22 23 1 1 19 12 15 25 47 1 1 20 4 16 24 28 1 1 37 14 38 42 68 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 0 7.9712 7.1052 10.2211 7.9712 5.8801 9.7196 4.4411 11.5568 4.4449 8.8719 6.2228 3.5731 8.8719 7.1052 8.8372 7.9712 7.1052 6.2112 9.7312 8.8372 7.9712 6.2112 10.6372 5.3052 9.7312 5.3052 9.2212 10.6372 11.5684 5.3626 7.0945 11.5684 4.4411 12.5122 12.5122 8.0058 8.0058 8.8719 9.7379 9.7379 7.1398 6.2738 7.1117 9.5766 8.5081 5.6773 9.7545 8.905 8.6879 8.5081 6.7066 9.9049 11.5612 5.6788 4.8293 5.0464 7.3983 7.635 6.7908 5.2708 10.2529 13.0479 13.0479 3.0374 3.5707 12.0901 8.0058 7.7938 7.3952 9.2704 8.4733 10.3485 9.9499 9.9499 10.3485 6.7413 7.5383 6.5838 5.7368 5.9638 9.4088 1 5.3924 10.2162 6.7162 10.1226 6.2162 6.238 6.1816 9.2403 6.1385 6.192 0.31 10.2508 7.6887 1.31 8.7162 8.7162 9.2162 7.7162 9.2509 9.2509 7.7162 7.2162 7.1815 8.737 8.737 7.1815 7.6954 10.111 7.6954 9.2939 10.7608 10.7407 7.1385 7.192 8.7587 7.6737 1.81 2.81 3.31 2.81 1.81 1.31 1.81 9.5662 8.2969 9.5262 9.566 10.4272 10.6444 9.7948 10.5262 6.2413 10.6559 9.9139 11.2941 11.077 10.2275 10.2003 11.0445 11.2812 6.1232 5.8654 9.0708 7.3616 7.3766 8.3087 5.8223 1.19 3.3926 2.7023 3.785 3.785 2.7023 3.3926 1.2274 1.9177 0.8351 0.8351 2.3469 2.12 1.2731 0 5.3924 5 5 5 5 5 6 8 8 8 8 8 8 3 15 16 17 18 19 20 24 24 29 30 33 35 37 44 45 2 3 12 4 29 30 33 35 36 36 42 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1090 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3C000400000000000000000000000000000000003C6081020000000000810000001E00140800000D7CE198063206835002008802A1521002820000202000288801CE08C809373E8A913284700027E011899907FEFEF7AE8000010000180000C000061000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;2-ethyl-1-hydroxy-piperidine;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;2-ethyl-1-hydroxypiperidine;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;2-ethyl-1-hydroxypiperidine;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;2-ethyl-1-hydroxypiperidine;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;2-ethyl-1-oxidanyl-piperidine;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;2-ethyl-1-hydroxy-piperidine;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24N2O9.C7H15NO.ClH/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;1-2-7-5-3-4-6-8(7)9;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);7,9H,2-6H2,1H3;1H/t12-,13-,14+,17+,21-,22+;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XBIMSPFJQSUEOQ-JEKSYDDFSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 625.2402222 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H40ClN3O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 626.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1CCCCN1O.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.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1CCCCN1O.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.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 225 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 625.2402222 43 7 6 1 0 0 0 0 3 -1