54724360 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 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 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 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 16 17 17 17 17 18 19 19 20 20 21 21 22 22 24 25 25 26 27 28 29 29 29 30 31 31 32 32 32 33 33 33 34 36 36 37 18 45 19 46 21 47 23 24 55 27 56 26 34 61 35 62 63 64 65 66 67 68 69 20 32 33 35 59 60 18 19 20 38 18 21 22 39 40 23 24 26 41 25 29 23 27 28 30 31 28 30 35 42 43 44 34 36 48 49 50 51 52 53 54 37 37 57 58 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 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 16 18 20 19 38 2 1 17 18 22 21 39 2 1 18 1 17 16 40 2 1 19 2 16 23 24 1 1 20 14 16 26 41 1 1 21 3 17 25 29 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 8.0544 7.1884 10.3043 8.0544 5.9633 9.8028 4.5243 11.64 4.5282 8.1259 8.1259 8.1259 0.5369 6.306 3.6564 7.1884 8.9204 8.0544 7.1884 6.2944 9.8144 8.9204 8.0544 6.2944 10.7205 5.3884 9.8144 5.3884 9.3044 10.7205 11.6516 5.4458 7.1778 11.6516 4.5243 12.5954 12.5954 7.9245 8.9139 7.5175 6.8355 9.8377 8.9882 8.7711 8.5914 6.7898 9.9881 11.6444 5.762 4.9125 5.1296 7.4815 7.7182 6.874 5.3541 10.3361 13.1311 13.1311 3.1206 3.654 12.1734 8.6628 7.5889 8.6628 7.5889 8.6628 7.5889 1.0739 0 4.3939 0.8939 4.3003 0.3939 0.4156 0.3593 3.418 0.3162 0.3697 12.6353 10.0769 7.5185 6.3177 4.4284 1.8664 2.8939 2.8939 3.3939 1.8939 3.4285 3.4285 1.8939 1.3939 1.3592 2.9147 2.9147 1.3592 1.873 4.2887 1.873 3.4716 4.9384 4.9184 1.3161 1.3697 2.9364 1.8514 2.4689 3.7438 3.7039 3.7312 4.6049 4.822 3.9725 4.7039 0.4189 4.8336 4.0916 5.4718 5.2546 4.4051 4.3779 5.2222 5.4589 0.3009 0.0431 3.2484 1.5393 1.5543 2.4864 0 12.9453 12.9453 10.3869 10.3869 7.8285 7.8285 6.6277 6.6277 5 5 5 5 5 6 8 8 8 8 8 8 16 17 18 19 20 21 25 25 30 31 34 36 38 39 1 2 14 3 30 31 34 36 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1000 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B3C00000000000000000000000000000000000000306081000000000000810000001E00100800000D7CE198063206834002008802A1521002820000202000088801CE08C809373E8A913284700027E011099907FEFEF7AE8000010000180000C000061000300000000000000000 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;tetrahydrate 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;tetrahydrate 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;tetrahydrate 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;tetrahydrate 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;tetrahydrate 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;tetrahydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H24N2O9.4H2O/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;;;;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);4*1H2/t12-,13-,14+,17+,21-,22+;;;;/m1..../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DLNJDDVILHBIOT-ODQZHCRPSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 532.19043908 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H32N2O13 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 532.5 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.O.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.O.O.O.O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 206 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 532.19043908 37 6 6 0 0 0 0 0 5 -1