16757864 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 17 8 8 8 8 8 8 8 8 8 8 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 19 20 20 21 21 21 22 22 23 23 24 24 25 26 26 28 28 29 29 29 30 31 31 31 32 33 34 34 34 35 35 35 36 36 37 38 38 38 39 40 40 41 41 42 78 16 20 13 56 20 24 23 63 27 38 25 70 27 32 33 39 77 21 34 35 14 15 19 16 43 44 18 27 45 17 46 18 25 26 29 47 48 22 49 22 23 50 51 52 24 53 31 54 28 30 55 30 32 57 58 59 33 60 61 62 36 37 64 65 66 67 68 69 37 39 40 71 72 73 41 42 74 42 75 76 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 13 3 14 15 19 1 1 15 13 18 27 45 3 1 16 2 14 17 46 3 1 20 2 4 22 49 1 1 21 12 22 23 50 3 1 23 5 21 24 53 3 1 24 4 23 31 54 3 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 4.4351 4.001 6.2924 2.269 0.5369 7.5715 4.8878 8.4026 5.7143 9.2616 6.5769 2.269 5.7791 4.8711 6.671 4.8671 5.7711 6.6429 5.2925 3.135 2.269 3.135 1.403 1.403 5.7596 7.5031 7.5484 6.6198 4.2926 7.4915 0.5369 6.5917 8.3956 1.403 3.135 7.4835 8.3916 8.4488 7.4543 9.3333 8.3833 9.3291 4.2598 4.6643 6.6841 4.3307 5.1943 5.8783 3.135 2.8059 3.3471 3.7456 1.403 1.403 8.0436 5.9907 4.2831 3.6727 4.3022 0.8469 0 0.2269 0 1.093 0.866 1.713 2.825 3.672 3.445 4.8807 8.1513 8.9928 8.7463 9.8702 8.3737 9.8636 6.5626 5.4351 0 6.5837 3.6735 6.5837 4.5837 3.5902 8.0909 5.1099 9.632 7.6383 11.2547 3.5837 4.5317 5.042 5.0698 6.0837 6.601 6.1111 3.6581 6.0837 4.5837 5.0837 5.0837 6.0837 7.6009 6.621 4.59 8.1109 3.6426 7.621 6.5837 9.1522 8.1383 3.0837 3.0837 9.6903 9.1799 3.1104 10.7749 9.7188 11.3354 10.8038 5.1458 4.4576 4.4499 5.7726 3.0459 3.455 6.7037 4.2737 4.5011 5.1913 4.4637 6.7037 6.3173 3.1318 4.2626 3.6331 3.0227 7.1206 6.8937 6.0467 4.8937 3.6206 2.7737 2.5467 2.5467 2.7737 3.6206 8.7108 2.5664 2.8129 3.6544 9.4088 11.9553 11.1179 11.8745 0 5 3 3 8 8 8 6 3 3 3 8 8 8 8 8 8 8 8 8 13 15 16 17 17 18 20 21 23 24 25 26 28 36 36 37 39 40 41 3 27 2 18 25 26 2 12 5 31 28 30 30 37 39 40 41 42 42 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1020 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 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A3C000400000000000000000000000000000000003460C1820000000000C14000001E00000800000D7CF19807320E830006008802A0D208000200002420000888010E08C81B373682B51AA6714027E0111FB987CBECFCCEC000030000180000C000061000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (2S)-4-[(2S)-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-4-[[(2S)-4-(dimethylamino)-5-hydroxy-6-methyl-2-oxanyl]oxy]-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid methyl ester;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (2<I>S</I>)-4-[(2<I>S</I>)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1<I>H</I>-tetracene-1-carboxylate;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (2S)-4-[(2S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (2S)-4-[(2S)-4-(dimethylamino)-6-methyl-5-oxidanyl-oxan-2-yl]oxy-2-ethyl-2,5,7-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-4-[(2S)-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-diketo-3,4-dihydro-1H-tetracene-1-carboxylic acid methyl ester;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C30H35NO10.ClH/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32;/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3;1H/t13?,17?,19?,20-,24?,25?,30+;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KTSRCTOUNGGQEI-VKZSXHDKSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 605.2027740 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H36ClNO10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 606.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CC(C(C(O5)C)O)N(C)C)O.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC[C@@]1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@@H]5CC(C(C(O5)C)O)N(C)C)O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 163 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 605.2027740 42 7 2 5 0 0 0 0 2 -1