54682936 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 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 2 2 3 3 4 5 5 6 6 7 8 8 9 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 14 15 16 16 17 17 18 18 19 19 21 22 22 23 24 25 26 26 26 27 28 28 29 29 29 30 30 30 31 33 33 34 15 42 16 43 18 44 20 21 52 24 53 23 31 58 32 59 60 17 29 30 32 56 57 15 16 17 35 15 18 19 36 37 20 21 23 38 22 26 20 24 25 27 28 25 27 32 39 40 41 31 33 45 46 47 48 49 50 51 34 34 54 55 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 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 13 15 17 16 35 2 1 14 15 19 18 36 2 1 15 1 14 13 37 2 1 16 2 13 20 21 1 1 17 11 13 23 38 1 1 18 3 14 22 26 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 4.9338 4.0678 7.1837 4.9338 2.8427 6.6822 1.4037 8.5194 1.4075 5.0053 3.1854 0.5357 4.0678 5.7998 4.9338 4.0678 3.1738 6.6938 5.7998 4.9338 3.1738 7.5998 2.2678 6.6938 2.2678 6.1838 7.5998 8.531 2.3252 4.0572 8.531 1.4037 9.4748 9.4748 4.8039 5.7933 4.3969 3.7149 6.7171 5.8676 5.6505 5.4707 3.6692 6.8675 8.5238 2.6414 1.7919 2.009 4.3609 4.5976 3.7534 2.2335 7.2155 10.0105 10.0105 0 0.5333 9.0528 5.5422 4.4683 4.3939 0.8939 4.3003 0.3939 0.4156 0.3593 3.418 0.3162 0.3697 7.5185 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 2.4689 3.7438 3.7039 3.7312 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 5 5 5 5 5 6 8 8 8 8 8 8 13 14 15 16 17 18 22 22 27 28 31 33 35 36 1 2 11 3 27 28 31 33 34 34 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 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 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 00000371E07B3C00000000000000000000000000000000000000306081000000000000810000001E00100800000D7CE198063206834002008802A1521002820000202000088801CE08C809373E8A913284700027E011099907FEFEF7AE8000010000180000C000061000300000000000000000 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;hydrate 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;hydrate 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;hydrate 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;hydrate 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;hydrate 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;hydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H24N2O9.H2O/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);1H2/t12-,13-,14+,17+,21-,22+;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IJKBSHGSRCMPQD-IFLJXUKPSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.15874503 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H26N2O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.4 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 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 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 203 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.15874503 34 6 6 0 0 0 0 0 2 -1