71103218 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 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 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 3 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 13 13 14 14 16 16 16 17 17 19 20 20 21 22 23 24 25 25 26 26 27 27 27 28 28 28 29 31 31 32 32 33 33 34 35 35 36 36 37 12 42 15 18 19 50 22 53 21 29 61 30 14 27 28 30 59 60 12 14 15 38 18 19 15 16 17 39 21 40 20 25 41 18 22 23 24 26 23 24 30 29 31 32 33 43 44 45 46 47 48 49 34 35 51 36 52 34 54 55 37 56 37 57 58 1 1 2 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 2 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 11 12 15 14 38 2 1 12 1 11 18 19 1 1 13 15 17 16 39 2 1 14 9 11 21 40 1 1 16 13 25 20 41 2 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 6.0678 6.9338 6.9338 4.8427 8.6822 3.4037 10.5194 3.4075 5.1854 2.5357 6.0678 6.0678 7.7998 5.1738 6.9338 8.6938 7.7998 6.9338 5.1738 9.5998 4.2678 8.6938 4.2678 9.5998 8.6822 10.531 4.3252 6.0572 10.531 3.4037 7.8105 9.5424 11.4748 11.4748 7.7989 9.5308 8.6591 6.0743 7.7933 5.7149 9.2277 5.6692 10.5238 4.6414 3.7919 4.009 6.3609 6.5976 5.7534 4.2335 7.2772 10.0829 9.2155 12.0105 12.0105 7.2584 10.0642 8.6519 2 2.5334 11.0528 -2.3203 1.1797 -2.8203 -2.7986 -2.8549 0.2038 -2.898 -2.8444 1.2143 -1.3478 -0.3203 -1.3203 -0.3203 0.2144 0.1797 0.2144 -1.3203 -1.8203 -1.855 -0.2995 -0.2995 -1.855 -1.3411 -1.3411 1.2143 0.2574 1.7243 1.7042 -1.898 -1.8444 1.7042 1.7243 -0.2778 -1.3628 2.7042 2.7242 3.2142 0.5297 0.5297 0.5171 0.5295 -2.7952 0.8774 2.2576 2.0405 1.191 1.1638 2.008 2.2447 -2.9133 1.3881 1.4205 -3.1711 0.0343 -1.6749 3.008 3.0404 3.8341 -1.6599 -0.7278 -3.2142 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 11 12 13 14 16 20 20 24 25 25 26 29 31 32 33 35 36 38 1 39 9 25 24 26 29 31 32 33 34 35 36 34 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1120 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07B3C000000000000000000000000000000000000003060C1020000000000814000001E00100800000D6CC198043206834002008802A1521002820000202000088801CE08C809273E8A913284700027E011099907BFCEF0EE8000010000180000C000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,5,12-trioxo-6-phenyl-4,4a,5a,6-tetrahydrotetracene-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,5,12-trioxo-6-phenyl-4,4a,5a,6-tetrahydrotetracene-2-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>S</I>,4<I>a</I><I>S</I>,5<I>a</I><I>R</I>,6<I>S</I>,12<I>a</I><I>R</I>)-4-(dimethylamino)-1,10,11,12<I>a</I>-tetrahydroxy-3,5,12-trioxo-6-phenyl-4,4<I>a</I>,5<I>a</I>,6-tetrahydrotetracene-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,5,12-trioxo-6-phenyl-4,4a,5a,6-tetrahydrotetracene-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrakis(oxidanyl)-3,5,12-tris(oxidanylidene)-6-phenyl-4,4a,5a,6-tetrahydrotetracene-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,5,12-triketo-6-phenyl-4,4a,5a,6-tetrahydrotetracene-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H24N2O8/c1-29(2)20-19-22(32)16-14(11-7-4-3-5-8-11)12-9-6-10-13(30)15(12)21(31)17(16)24(34)27(19,37)25(35)18(23(20)33)26(28)36/h3-10,14,16,19-20,30-31,35,37H,1-2H3,(H2,28,36)/t14-,16+,19+,20-,27-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XBTLIKLLNFOVPX-QFBQIAHESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.15326573 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H24N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1C2C(=O)C3C(C4=C(C(=CC=C4)O)C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)[C@H]1[C@@H]2C(=O)[C@@H]3[C@H](C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 179 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.15326573 37 5 5 0 0 0 0 0 1 -1