54724013 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 17 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 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 4 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 15 15 15 16 16 16 16 17 18 18 19 19 20 20 21 21 23 24 24 25 26 27 28 28 28 29 30 30 31 31 31 32 32 32 33 35 35 36 65 17 44 18 45 20 46 22 23 54 26 55 25 33 60 34 61 62 63 64 19 31 32 34 58 59 17 18 19 37 17 20 21 38 39 22 23 25 40 24 28 22 26 27 29 30 27 29 34 41 42 43 33 35 47 48 49 50 51 52 53 36 36 56 57 1 1 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 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 15 17 19 18 37 2 1 16 17 21 20 38 2 1 17 2 16 15 39 2 1 18 3 15 22 23 1 1 19 13 15 25 40 1 1 20 4 16 24 28 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 0 7.9806 7.1145 10.2305 7.9806 5.8894 9.729 4.4504 11.5662 4.4543 8.052 8.052 6.2321 3.5825 7.1145 8.8466 7.9806 7.1145 6.2206 9.7405 8.8466 7.9806 6.2206 10.6466 5.3145 9.7405 5.3145 9.2305 10.6466 11.5777 5.372 7.1039 11.5777 4.4504 12.5215 12.5215 7.1211 9.586 8.5175 5.6867 9.7638 8.9144 8.6972 8.5175 6.716 9.9143 11.5706 5.6881 4.8386 5.0558 7.4077 7.6444 6.8001 5.2802 10.2623 13.0573 13.0573 3.0467 3.5801 12.0995 8.5889 7.5151 8.5889 7.5151 1 5.0384 4.3939 0.8939 4.3003 0.3939 0.4156 0.3593 3.418 0.3162 0.3697 7.5185 10.0769 4.4284 1.8664 2.8939 2.8939 3.3939 1.8939 3.4285 3.4285 1.8939 1.3939 1.3592 2.9147 2.9147 1.3592 1.873 4.2887 1.873 3.4716 4.9384 4.9184 1.3161 1.3697 2.9364 1.8514 3.7438 2.4745 3.7039 3.7437 4.6049 4.822 3.9725 4.7039 0.4189 4.8336 4.0916 5.4718 5.2546 4.4051 4.3779 5.2222 5.4589 0.3009 0.0431 3.2484 1.5393 1.5543 2.4864 0 7.8285 7.8285 10.3869 10.3869 5.0384 5 5 5 5 5 6 8 8 8 8 8 8 15 16 17 18 19 20 24 24 29 30 33 35 37 38 2 3 13 4 29 30 33 35 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1000 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3C00040000000000000000000000000000000000306081000000000000810000001E00100800000D7CE198063206834002008802A1521002820000202000088801CE08C809373E8A913284700027E011099907FEFEF7AE8000010000180000C000061000300000000000000000 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;dihydrate;hydrochloride 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;dihydrate;hydrochloride 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;dihydrate;hydrochloride 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;dihydrate;hydrochloride 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;dihydrate;hydrochloride 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;dihydrate;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H24N2O9.ClH.2H2O/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;;;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);1H;2*1H2/t12-,13-,14+,17+,21-,22+;;;/m1.../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OVYOVUVEOFNAHW-QLIALXNNSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 532.1459874 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H29ClN2O11 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 532.9 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.O.O.Cl 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.O.O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 204 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 532.1459874 36 6 6 0 0 0 0 0 4 -1