54750327 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 17 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 7 -1 1 2 2 3 3 4 4 5 6 7 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 16 17 17 19 20 21 21 22 23 24 24 25 26 26 26 27 27 27 28 28 30 31 32 32 33 30 13 38 14 39 19 48 18 20 23 29 31 53 15 26 27 29 51 52 13 14 15 34 18 19 16 35 20 36 17 21 37 18 23 22 22 24 28 29 25 25 30 31 40 41 42 43 44 45 46 47 32 33 33 49 50 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 12 13 14 15 34 1 1 13 2 12 18 19 1 1 14 3 16 12 35 2 1 15 10 12 20 36 1 1 16 14 17 21 37 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 10.5194 6.0678 6.9338 4.8427 6.9338 3.4037 8.6822 3.4075 10.5194 5.1854 2.5357 6.0678 6.0678 6.9338 5.1738 7.7998 7.7998 6.9338 5.1738 4.2678 8.6938 4.2678 8.6938 9.5998 9.5998 4.3252 6.0572 8.6822 3.4037 10.531 10.531 11.4748 11.4748 6.8039 6.3969 5.7149 7.7933 5.6693 7.4707 4.009 3.7919 4.6414 5.7534 6.5976 6.3609 8.1417 9.2155 4.2334 12.0105 12.0105 2 2.5334 11.0528 -2.0023 1.5754 -1.9246 2.0536 2.0754 -0.9488 2.11 2.0995 2.153 -1.9592 0.6029 -0.4246 0.5754 -0.9246 -0.9593 -0.4246 0.5754 1.0754 1.11 -0.4455 -0.9593 0.5962 1.11 -0.4455 0.5962 -2.4692 -2.4492 -1.9592 1.0995 -1.0024 1.1531 -0.4671 0.6179 0.0004 -1.2346 -1.262 -1.2746 2.0503 -2.2346 -1.9359 -2.7854 -3.0025 -2.9897 -2.753 -1.9087 -2.263 -2.2754 2.1683 -0.7792 0.9299 0.9149 -0.0171 2.4692 6 6 6 6 6 8 8 8 8 8 8 12 13 14 15 16 24 24 25 30 31 32 34 2 3 10 37 25 30 31 32 33 33 -1 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3C00040000000000000000000000000000000000306081000000000000810000001E02100800000D7EE198263206834002008802A1521002820000202500088801CE0AC809373E8B933284700027E011099907FEEEF4AE8020012000190000C040065000320000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (6aR,10S,10aR,11S,11aR)-8-carbamoyl-1-chloro-10-(dimethylamino)-4,6a,7,11-tetrahydroxy-12-methylene-6,9-dioxo-10,10a,11,11a-tetrahydrotetracen-5-olate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (6aR,10S,10aR,11S,11aR)-8-carbamoyl-1-chloro-10-(dimethylamino)-4,6a,7,11-tetrahydroxy-12-methylene-6,9-dioxo-10,10a,11,11a-tetrahydrotetracen-5-olate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (6<I>a</I><I>R</I>,10<I>S</I>,10<I>a</I><I>R</I>,11<I>S</I>,11<I>a</I><I>R</I>)-8-carbamoyl-1-chloro-10-(dimethylamino)-4,6<I>a</I>,7,11-tetrahydroxy-12-methylidene-6,9-dioxo-10,10<I>a</I>,11,11<I>a</I>-tetrahydrotetracen-5-olate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (6aR,10S,10aR,11S,11aR)-8-carbamoyl-1-chloro-10-(dimethylamino)-4,6a,7,11-tetrahydroxy-12-methylidene-6,9-dioxo-10,10a,11,11a-tetrahydrotetracen-5-olate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (6aR,10S,10aR,11S,11aR)-8-aminocarbonyl-1-chloranyl-10-(dimethylamino)-12-methylidene-4,6a,7,11-tetrakis(oxidanyl)-6,9-bis(oxidanylidene)-10,10a,11,11a-tetrahydrotetracen-5-olate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (6aR,10S,10aR,11S,11aR)-8-carbamoyl-1-chloro-10-(dimethylamino)-4,6a,7,11-tetrahydroxy-6,9-diketo-12-methylene-10,10a,11,11a-tetrahydrotetracen-5-olate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26-28,31,33H,1H2,2-3H3,(H2,24,32)/p-1/t10-,14-,15+,17+,22+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RNIADBXQDMCFEN-IWVLMIASSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.0908183 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H20ClN2O8- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1C2C(C3C(=C)C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)[O-])O)Cl)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)[O-])O)Cl)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 184 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.0908183 33 5 5 0 0 0 0 0 1 -1