54747613 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 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 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 14 15 15 15 16 16 16 17 17 17 17 18 18 18 18 19 20 20 21 21 22 22 23 23 25 26 26 27 28 29 30 30 30 31 32 32 33 33 33 34 34 34 35 37 37 38 39 39 39 40 40 40 19 50 20 51 22 52 24 25 60 28 61 27 35 66 36 39 70 41 71 42 72 41 42 21 33 34 36 64 65 19 20 21 43 19 22 23 44 45 24 25 27 46 26 30 24 28 29 31 32 29 31 36 47 48 49 35 37 53 54 55 56 57 58 59 38 38 62 63 40 41 67 42 68 69 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 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 17 19 21 20 43 2 1 18 19 23 22 44 2 1 19 1 18 17 45 2 1 20 2 17 24 25 1 1 21 15 17 27 46 1 1 22 3 18 26 30 1 1 39 10 40 41 67 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 4.9338 4.0678 7.1837 4.9338 2.8427 6.6822 1.4037 8.5194 1.4075 5.4383 7.1703 2.8402 6.3043 3.7062 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 5.4383 4.5723 6.3043 3.7062 4.0743 6.5392 5.4708 2.6399 6.7171 5.8676 5.6505 5.4708 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 5.9752 4.9708 4.1737 4.9013 7.7073 2.3033 9.2421 5.7421 9.1485 5.2421 5.2638 5.2075 8.2662 5.1644 5.218 0.31 1.31 1.81 2.81 0.31 9.2767 6.7146 7.7421 7.7421 8.2421 6.7421 8.2768 8.2768 6.7421 6.2421 6.2074 7.7629 7.7629 6.2074 6.7213 9.1369 6.7213 8.3198 9.7867 9.7666 6.1644 6.218 7.7846 6.6996 1.31 1.81 1.81 1.31 8.5921 7.3228 8.5521 8.5919 9.4531 9.6703 8.8208 9.5521 5.2672 9.6818 8.9398 10.32 10.1029 9.2534 9.2262 10.0704 10.3071 5.1491 4.8913 8.0967 6.3875 6.4025 7.3346 4.8482 1 2.2849 2.2849 0 1.62 1.5 5 5 5 5 5 6 8 8 8 8 8 8 3 17 18 19 20 21 22 26 26 31 32 35 37 39 43 44 1 2 15 3 31 32 35 37 38 38 10 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1130 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3C00000000000000000000000000000000000000306081000000000000810000001E00100800000D7CE19806320E834002008802A1D21802820000202000088801CE08C809373E8A913284700027E011099907FFFEF7AE8000010000180000C000061000300000000000000000 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;2-hydroxybutanedioic 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-hydroxybutanedioic 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-hydroxybutanedioic 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-hydroxybutanedioic 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-oxidanylbutanedioic 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;malic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H24N2O9.C4H6O5/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;5-2(4(8)9)1-3(6)7/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);2,5H,1H2,(H,6,7)(H,8,9)/t12-,13-,14+,17+,21-,22+;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OUXVJGXIWJAGIP-IFLJXUKPSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 594.16970364 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H30N2O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 594.5 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.C(C(C(=O)O)O)C(=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(C(=O)O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 297 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 594.16970364 42 7 6 1 0 0 0 0 2 -1