54741723 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 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 1 1 10 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 10 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 24 25 25 25 26 26 27 29 29 30 31 32 32 33 30 13 39 15 46 19 47 18 20 23 50 28 31 55 14 24 25 38 28 53 54 13 14 15 34 18 19 20 35 16 36 17 21 37 18 23 22 22 26 29 28 27 40 41 42 43 44 45 27 30 31 48 49 32 33 33 51 52 1 1 1 1 1 1 1 2 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 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 12 13 15 14 34 2 1 13 2 12 18 19 1 1 14 10 12 20 35 1 1 15 3 16 12 36 2 1 16 15 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 54 55 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 5.1738 6.9338 7.7998 7.7998 6.9338 5.1738 4.2678 8.6938 4.2678 8.6938 5.197 4.1855 9.5998 9.5998 3.4037 8.6822 10.531 10.531 11.4748 11.4748 6.8039 5.7149 6.3969 7.7933 5.8054 5.6693 4.577 5.2041 5.8169 4.1783 3.5655 4.1926 7.4707 4.2334 8.1417 9.2155 9.2155 12.0105 12.0105 2 2.5334 11.0528 -1.7573 1.8203 -1.6797 2.2986 2.3203 -0.7038 2.3549 2.3445 2.398 -1.7143 0.8478 -0.1797 0.8203 -0.7143 -0.6797 -0.1797 0.8203 1.3203 1.355 -0.2005 -0.7143 0.8412 1.355 -2.7142 -1.7258 -0.2005 0.8412 1.3445 -1.7143 -0.7574 1.3981 -0.2222 0.8628 0.2453 -1.017 -0.9897 -1.0296 -1.7071 2.2953 -2.7214 -3.3342 -2.707 -1.1059 -1.733 -2.3458 -1.9897 2.4133 -2.018 -2.0304 2.6711 -0.5342 1.1749 1.1599 0.2278 2.7142 6 6 6 6 6 8 8 8 8 8 8 12 13 14 15 16 26 26 27 30 31 32 34 2 10 3 37 27 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 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 00000371E07B3C00040000000000000000000000000000000000306081000000000000810000001E02100800000D7EE19826320683C002008802A1521002820000202500088881CE0AC809373E8B933284700027F011099907FEEEF4AE8020012000190000C040065000320000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1S,4aR,11aR,12S,12aR)-3-carbamoyl-10-chloro-4,4a,6,7,12-pentahydroxy-11-methylene-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethyl-ammonium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1S,4aR,11aR,12S,12aR)-3-carbamoyl-10-chloro-4,4a,6,7,12-pentahydroxy-11-methylene-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylammonium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1<I>S</I>,4<I>a</I><I>R</I>,11<I>a</I><I>R</I>,12<I>S</I>,12<I>a</I><I>R</I>)-3-carbamoyl-10-chloro-4,4<I>a</I>,6,7,12-pentahydroxy-11-methylidene-2,5-dioxo-1,11<I>a</I>,12,12<I>a</I>-tetrahydrotetracen-1-yl]-dimethylazanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1S,4aR,11aR,12S,12aR)-3-carbamoyl-10-chloro-4,4a,6,7,12-pentahydroxy-11-methylidene-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylazanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1S,4aR,11aR,12S,12aR)-3-aminocarbonyl-10-chloranyl-11-methylidene-4,4a,6,7,12-pentakis(oxidanyl)-2,5-bis(oxidanylidene)-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethyl-azanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1S,4aR,11aR,12S,12aR)-3-carbamoyl-10-chloro-4,4a,6,7,12-pentahydroxy-2,5-diketo-11-methylene-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethyl-ammonium 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-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.1064684 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H22ClN2O8+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C[NH+](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 C[NH+](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 2019.06.18 183 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.1064684 33 5 5 0 0 0 0 0 1 -1