54747612 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 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 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 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 19 20 20 20 20 21 22 22 23 23 24 24 25 25 27 28 28 29 30 31 32 32 32 33 34 34 35 35 35 36 36 36 37 39 39 40 41 41 41 42 42 42 43 43 43 21 54 22 55 24 56 26 27 64 30 65 29 37 70 38 41 75 44 76 44 45 77 46 78 45 46 23 35 36 38 68 69 21 22 23 47 21 24 25 48 49 26 27 29 50 28 32 26 30 31 33 34 31 33 38 51 52 53 37 39 57 58 59 60 61 62 63 40 40 66 67 42 43 44 45 71 72 46 73 74 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 2 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 19 21 23 22 47 2 1 20 21 25 24 48 2 1 21 1 20 19 49 2 1 22 2 19 26 27 1 1 23 17 19 29 50 1 1 24 3 20 28 32 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 4.9338 4.0678 7.1837 4.9338 2.8427 6.6822 1.4037 8.5194 1.4075 5.5053 6.7373 5.8713 3.2732 3.0053 5.0053 3.0053 3.1854 0.5357 4.0678 5.7998 4.9338 4.0678 3.1738 6.6938 5.7998 4.9338 3.1738 7.5998 2.2678 6.6938 2.2678 6.1838 7.5998 8.531 2.3252 4.0572 8.531 1.4037 9.4748 9.4748 5.0053 4.1392 4.5053 5.8713 4.1392 3.5053 4.8039 5.7933 4.3969 2.6399 6.7171 5.8676 5.6505 5.4707 3.6692 6.8675 8.5238 2.6414 1.7919 2.009 4.3609 4.5976 3.7534 2.2335 7.2155 10.0105 10.0105 0 0.5333 9.0528 3.9272 3.5287 5.0879 4.3976 5.1953 7.2742 2.7363 3.3153 10.6979 7.1979 10.6043 6.6979 6.7196 6.6633 9.722 6.6202 6.6738 1.134 2 3.5 0 3.732 0 2 10.7325 8.1704 9.1979 9.1979 9.6979 8.1979 9.7326 9.7326 8.1979 7.6979 7.6632 9.2187 9.2187 7.6632 8.1771 10.5927 8.1771 9.7756 11.2425 11.2224 7.6202 7.6738 9.2404 8.1554 2 1.5 2.866 2.5 0.5 2.866 8.7729 10.0479 10.0079 10.0477 10.9089 11.1261 10.2766 11.0079 6.723 11.1376 10.3956 11.7758 11.5587 10.7092 10.682 11.5262 11.7629 6.6049 6.3471 9.5525 7.8433 7.8583 8.7904 6.304 2.0826 1.3923 3.0781 3.4766 0.597 2.31 0.31 4.269 5 5 5 5 5 6 8 8 8 8 8 8 19 20 21 22 23 24 28 28 33 34 37 39 47 48 1 2 17 3 33 34 37 39 40 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1230 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 17 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 00000371F07B3E00000000000000000000000000000000000000306081000000000000810000001E00100800000D7CE19806320E834002008802A1D21802820000202000088801CE08C809373E8A913284700027E011099907FFFEF7AE8000010000180000C000061000300000000000000000 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;citric acid 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;2-hydroxypropane-1,2,3-tricarboxylic acid 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;2-hydroxypropane-1,2,3-tricarboxylic acid 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;2-hydroxypropane-1,2,3-tricarboxylic acid 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;2-oxidanylpropane-1,2,3-tricarboxylic acid 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;citric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H24N2O9.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t12-,13-,14+,17+,21-,22+;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GEMWMFBEHWXEFI-IFLJXUKPSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 652.17518294 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H32N2O16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 652.6 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.C(C(=O)O)C(CC(=O)O)(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.C(C(=O)O)C(CC(=O)O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 334 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 652.17518294 46 6 6 0 0 0 0 0 2 -1