70475945 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 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 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 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 38 38 38 38 18 47 19 48 21 49 23 24 57 27 58 26 34 63 35 39 67 39 68 69 70 71 20 32 33 35 61 62 18 19 20 40 18 21 22 41 42 23 24 26 43 25 29 23 27 28 30 31 28 30 35 44 45 46 34 36 50 51 52 53 54 55 56 37 37 59 60 39 64 65 66 1 1 1 1 1 1 2 1 1 1 1 2 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 16 18 20 19 40 2 1 17 18 22 21 41 2 1 18 1 17 16 42 2 1 19 2 16 23 24 1 1 20 14 16 26 43 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 70 71 8.0508 7.1848 10.3007 8.0508 5.9597 9.7992 4.5207 11.6365 4.5245 8.9883 8.1223 0.5369 8.1223 6.3024 3.6528 7.1848 8.9168 8.0508 7.1848 6.2909 9.8108 8.9168 8.0508 6.2909 10.7169 5.3848 9.8108 5.3848 9.3008 10.7169 11.648 5.4422 7.1742 11.648 4.5207 12.5918 12.5918 7.2562 8.1223 7.9209 8.9103 7.5139 6.8319 9.8341 8.9846 8.7675 8.5878 6.7862 9.9846 11.6408 5.7584 4.9089 5.126 7.4779 7.7146 6.8704 5.3505 10.3325 13.1275 13.1275 3.117 3.6504 12.1698 7.5662 6.7193 6.9462 9.5252 1.0739 0 8.6592 7.5853 4.3939 0.8939 4.3003 0.3939 0.4156 0.3593 3.418 0.3162 0.3697 9.0149 7.5149 5.7975 11.595 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 9.0149 8.5149 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 9.5518 9.3249 8.478 8.7049 6.1075 6.1075 11.905 11.905 5 5 5 5 5 6 8 8 8 8 8 8 16 17 18 19 20 21 25 25 30 31 34 36 40 41 1 2 14 3 30 31 34 36 37 37 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1030 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 10 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 00000371F07B3C00000000000000000000000000000000000000306081000000000000810000001E00100800000D7CE19806320E834002008802A1D21802820000202000088801CE08C809373E8A913284700027E011099907FEFEF7AE8000010000180000C000061000300000000000000000 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;acetic acid;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;acetic acid;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;acetic acid;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;acetic acid;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;ethanoic acid;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;acetic acid;dihydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H24N2O9.C2H4O2.2H2O/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;1-2(3)4;;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);1H3,(H,3,4);2*1H2/t12-,13-,14+,17+,21-,22+;;;/m1.../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SSETXDRSDWMDBA-QLIALXNNSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.19043908 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H32N2O13 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)O.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 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)O.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 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 241 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.19043908 39 6 6 0 0 0 0 0 4 -1