54705095 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 17 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 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 12 12 13 13 13 14 14 14 14 15 15 15 15 16 17 17 18 18 19 19 19 20 20 22 23 23 24 25 26 27 28 28 28 29 29 30 30 30 31 31 31 32 34 34 35 36 36 36 37 37 37 70 16 46 17 47 21 22 55 25 56 24 32 61 33 36 67 68 69 18 30 31 33 59 60 16 17 18 38 16 19 20 39 40 21 22 24 41 23 28 42 21 25 26 27 29 26 27 33 32 43 44 45 34 48 49 50 51 52 53 54 35 35 57 58 37 62 63 64 65 66 1 1 1 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 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 14 16 18 17 38 2 1 15 16 20 19 39 2 1 16 2 15 14 40 2 1 17 3 14 21 22 1 1 18 12 14 24 41 1 1 19 15 28 23 42 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 62 63 64 65 66 67 68 69 70 0 7.9793 7.1133 7.9793 5.8882 9.7277 4.4492 11.5649 4.453 8.9168 8.0507 6.2309 3.5812 7.1133 8.8453 7.9793 7.1133 6.2193 9.7392 8.8453 7.9793 6.2193 10.6453 5.3132 9.7392 5.3132 10.6453 9.7277 11.5765 5.3707 7.1026 11.5765 4.4492 12.5203 12.5203 8.0507 7.1847 7.1198 9.5847 8.5162 5.6854 10.2732 9.1077 9.7205 10.3476 8.5162 6.7147 11.5693 5.0545 4.8374 5.6869 6.7989 7.6431 7.4064 5.2789 10.261 13.056 13.056 3.0455 3.5788 12.0982 7.6522 8.4493 7.4947 6.6478 6.8747 9.4537 8.5877 7.5138 1 5.5373 4.6352 8.1352 8.6352 8.6135 8.6698 5.6111 8.7129 8.6594 0.9749 11.0746 4.6006 7.1627 6.1352 6.1352 5.6352 7.1352 5.6006 5.6006 7.1352 7.6352 7.6699 6.1144 6.1144 7.6699 7.1561 7.1561 4.6006 5.5575 4.0907 4.1107 7.713 7.6594 6.0928 7.1778 0.4749 0.9749 5.2853 6.5546 5.3252 5.2854 5.2854 4.6078 3.9807 4.5935 4.3252 8.6102 4.9376 4.624 3.7745 3.5574 3.5702 3.8069 4.6512 8.7282 8.986 5.7807 7.4898 7.4748 6.5427 9.0291 0 0 1.5119 1.285 0.438 0.6649 11.3846 11.3846 5.5373 6 6 6 6 6 6 8 8 8 8 8 8 14 15 16 17 18 19 23 23 27 29 32 34 38 39 2 3 12 28 27 29 32 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 958 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B3C00040000000000000000000000000000000000306081000000000000810000001E00100800000D7CE198063206834002008802A1521002820000202000088801CE08C809373E8A913284700027E011099907FEEEF4AE8000010000180000C000061000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol;hydrate;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol;hydrate;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>S</I>,4<I>a</I><I>R</I>,5<I>S</I>,5<I>a</I><I>R</I>,6<I>R</I>,12<I>a</I><I>R</I>)-4-(dimethylamino)-1,5,10,11,12<I>a</I>-pentahydroxy-6-methyl-3,12-dioxo-4<I>a</I>,5,5<I>a</I>,6-tetrahydro-4<I>H</I>-tetracene-2-carboxamide;ethanol;hydrate;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol;hydrate;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-6-methyl-1,5,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol;hydrate;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-diketo-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol;hydrate;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H24N2O8.C2H6O.ClH.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3;;/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31);3H,2H2,1H3;1H;1H2/t7-,10+,14+,15-,17-,22-;;;/m0.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DWBSXBGBGHKWOT-WBYAVNBMSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 544.1823729 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H33ClN2O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 545.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCO.CC1C2C(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.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCO.C[C@@H]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.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 203 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 544.1823729 37 6 6 0 0 0 0 0 4 -1