69488154 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 79 80 81 82 83 84 85 86 87 88 89 17 8 8 8 8 8 8 8 8 7 7 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 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 1 1 1 1 1 1 1 1 1 1 -1 13 1 2 2 3 4 4 5 5 6 7 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 21 21 21 22 23 24 24 25 26 27 28 29 29 29 30 30 30 31 33 33 34 35 35 35 36 36 36 37 37 37 38 38 39 39 39 40 40 40 41 41 41 42 42 43 43 44 45 45 46 15 54 20 22 61 26 62 23 31 67 32 44 89 18 29 30 28 35 36 32 65 66 37 38 39 40 15 16 18 47 20 22 17 48 49 19 21 50 23 51 20 26 24 52 53 25 25 27 28 32 27 31 33 55 56 57 58 59 60 34 34 63 64 68 69 70 71 72 73 41 74 75 42 43 76 77 78 79 80 81 82 83 84 44 85 45 86 46 46 87 88 1 1 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 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 14 15 16 18 47 1 1 15 2 14 20 22 1 1 17 16 19 21 50 1 1 18 10 14 23 51 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 79 80 81 82 83 84 85 86 87 88 89 0 6.6116 7.4776 5.3865 9.226 3.9475 11.0633 3.9514 5.873 5.7292 11.0633 3.0795 7.6051 6.6116 6.6116 7.4776 8.3436 5.7177 8.3436 7.4776 9.2376 5.7177 4.8116 10.1437 4.8116 9.2376 10.1437 11.0748 4.869 6.601 11.0748 3.9475 12.0186 12.0186 11.9234 10.1915 7.6051 7.6051 8.6051 6.6051 8.4711 6.7391 8.4711 6.7391 8.4711 7.6051 6.6182 7.0791 7.8762 8.3371 6.2587 8.833 9.6312 6.2131 4.5528 4.3357 5.1852 6.2972 7.1414 6.9047 4.7772 9.7594 12.5543 12.5543 2.5438 3.0772 11.5966 11.6073 12.4568 12.2396 9.8877 9.651 10.4953 7.393 6.9945 8.6051 9.2251 8.6051 6.6051 5.9851 6.6051 8.7811 9.0081 8.1611 6.2021 9.0081 9.0081 7.6051 5.873 6.349 4.621 5.121 5.0992 5.1556 2.0968 5.1986 5.1451 8.1699 1.0864 1.0433 3.6485 11.1699 2.621 3.621 2.121 2.621 2.0863 3.621 4.121 2.0863 4.1556 2.6002 2.6002 3.6418 4.1556 3.6418 2.0432 0.5764 0.5964 4.1987 4.1451 2.5785 3.6635 0.5333 0.5533 12.1699 10.1699 11.1699 11.1699 12.6699 9.6699 9.6699 8.6699 8.6699 8.1699 1.771 1.646 1.646 1.771 1.7836 1.6165 1.6073 5.0959 1.1097 0.2602 0.0431 0.0559 0.2926 1.1369 5.2139 5.4718 2.2664 3.9755 3.9605 3.0285 5.5148 0 0.2171 1.0666 1.0938 0.2496 0.0129 12.7525 12.0622 10.5499 11.1699 11.7899 11.7899 11.1699 10.5499 12.1329 12.9799 13.2068 9.9799 9.9799 8.3599 7.5499 7.5499 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 14 15 17 18 24 24 27 28 31 33 38 38 42 43 44 45 47 2 50 10 27 28 31 33 34 34 42 43 44 45 46 46 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1120 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 00000371F07FBC000400000000000000000000000000000000003060C1020000000000814000001E00100800000D6CC1980432C6834002008802A5525002820000212200088801CE6CC809273ECA91B384700867E019C9D907BEDEF3AE80400142001A0000C080068400340000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethyl-(3-hydroxyphenyl)-dimethyl-ammonium;chloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethyl-(3-hydroxyphenyl)-dimethylammonium;chloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>S</I>,4<I>a</I><I>S</I>,5<I>a</I><I>R</I>,12<I>a</I><I>R</I>)-4,7-bis(dimethylamino)-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;ethyl-(3-hydroxyphenyl)-dimethylazanium;chloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethyl-(3-hydroxyphenyl)-dimethylazanium;chloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethyl-(3-hydroxyphenyl)-dimethyl-azanium;chloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-diketo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethyl-(3-hydroxyphenyl)-dimethyl-ammonium;chloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H27N3O7.C10H15NO.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;1-4-11(2,3)9-6-5-7-10(12)8-9;/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32);5-8H,4H2,1-3H3;1H/t9-,11-,17-,23-;;/m0../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QUJZLJLSZTXUKX-QVVXJPBESA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 658.2769420 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C33H43ClN4O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 659.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC[N+](C)(C)C1=CC(=CC=C1)O.CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C.[Cl-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC[N+](C)(C)C1=CC(=CC=C1)O.CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 185 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 658.2769420 46 4 4 0 0 0 0 0 3 -1