71103228 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 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 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 4 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 16 16 18 18 18 19 20 21 22 23 23 24 25 25 25 26 26 26 27 27 27 28 28 30 31 31 32 32 32 33 12 25 13 40 17 19 50 20 22 51 30 59 29 15 26 27 29 57 58 12 13 15 34 14 35 17 19 16 18 36 20 37 17 22 23 38 39 21 21 29 24 24 28 30 32 41 42 43 44 45 46 47 48 31 49 33 33 52 53 54 55 56 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 11 12 13 15 34 3 1 12 1 14 11 35 2 1 13 2 11 17 19 1 1 14 12 16 18 36 1 1 15 9 11 20 37 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 6.9338 6.0678 6.9338 4.8427 3.4037 8.6822 10.5194 3.4075 5.1854 2.5357 6.0678 6.9338 6.0678 7.7998 5.1738 7.7998 6.9338 8.6938 5.1738 4.2678 4.2678 8.6938 9.5998 9.5998 7.7998 4.3252 6.0572 10.531 3.4037 10.531 11.4748 7.7998 11.4748 6.6047 6.3969 7.7933 5.7149 8.2892 9.0874 5.6693 8.4104 8.0119 4.009 3.7919 4.6414 5.7534 6.5976 6.3609 10.5238 4.2334 9.2155 12.0105 7.1798 7.7998 8.4198 12.0105 2 2.5334 11.0528 -1.4469 2.0531 2.5531 2.5313 -0.4711 2.5877 2.6307 2.5772 -1.4815 1.0806 0.0531 -0.4469 1.0531 0.0531 -0.4816 1.0531 1.5531 -0.4816 1.5877 0.0323 1.0739 1.5877 0.0323 1.0739 -1.9469 -1.9915 -1.9715 -0.5247 1.5772 1.6308 0.0106 -2.9469 1.0956 0.3631 -0.7569 -0.7969 -0.7843 -0.9514 -0.9606 2.528 -2.0546 -1.3643 -1.4582 -2.3077 -2.5248 -2.512 -2.2753 -1.431 -1.1446 2.646 2.9038 -0.3015 -2.9469 -3.5669 -2.9469 1.4076 1.3926 0.4606 2.9469 3 6 6 6 8 8 8 8 8 8 11 13 14 15 23 23 24 28 30 31 12 2 36 9 24 28 30 31 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 956 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3C00000000000000000000000000000000000000306081000000000000810000001E00100800000D7CE198063206834006008802A1521002820000202000088801CE08C809273E8A913286700027E011099907FEEEFCAE8000010000180000C000061000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,5S,5aR,12aR)-4-(dimethylamino)-5-ethoxy-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,5S,5aR,12aR)-4-(dimethylamino)-5-ethoxy-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>S</I>,5<I>S</I>,5<I>a</I><I>R</I>,12<I>a</I><I>R</I>)-4-(dimethylamino)-5-ethoxy-1,10,11,12<I>a</I>-tetrahydroxy-3,12-dioxo-4<I>a</I>,5,5<I>a</I>,6-tetrahydro-4<I>H</I>-tetracene-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,5S,5aR,12aR)-4-(dimethylamino)-5-ethoxy-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,5S,5aR,12aR)-4-(dimethylamino)-5-ethoxy-1,10,11,12a-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,5S,5aR,12aR)-4-(dimethylamino)-5-ethoxy-1,10,11,12a-tetrahydroxy-3,12-diketo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H26N2O8/c1-4-33-19-10-8-9-6-5-7-11(26)12(9)17(27)13(10)20(29)23(32)15(19)16(25(2)3)18(28)14(21(23)30)22(24)31/h5-7,10,15-16,19,26-27,30,32H,4,8H2,1-3H3,(H2,24,31)/t10-,15?,16+,19+,23+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NWUQFFSNCVJUSM-ZUKZSFJUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.16891579 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H26N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1C2CC3=C(C(=CC=C3)O)C(=C2C(=O)C4(C1C(C(=O)C(=C4O)C(=O)N)N(C)C)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCO[C@H]1[C@@H]2CC3=C(C(=CC=C3)O)C(=C2C(=O)[C@]4(C1[C@@H](C(=O)C(=C4O)C(=O)N)N(C)C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 171 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.16891579 33 5 4 1 0 0 0 0 1 -1