70691430 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 20 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 2 6 -1 8 -1 2 3 3 4 4 5 6 7 8 9 9 10 11 11 11 12 12 12 13 13 13 13 14 14 14 14 15 15 16 16 17 17 18 18 19 19 21 22 22 23 24 25 25 25 26 27 28 29 29 29 30 30 30 31 33 33 34 28 16 43 18 44 20 21 23 24 31 55 32 17 29 30 32 53 54 15 16 17 35 15 18 19 36 37 38 20 21 23 39 22 25 20 24 26 27 28 26 27 40 41 42 32 31 33 45 46 47 48 49 50 34 34 51 52 1 1 1 1 1 2 1 2 1 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 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 13 15 17 16 35 2 1 14 15 18 19 36 3 1 16 3 13 20 21 1 1 17 11 13 23 39 1 1 18 4 14 22 25 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 4.3252 10.5194 6.0678 9.1837 7.2759 5.1854 3.4037 8.6822 10.5194 3.4075 5.1854 2.5357 6.0678 7.7998 6.9338 6.0678 5.1738 8.6938 7.7998 6.9338 5.1738 9.5998 4.2678 8.6938 8.1838 4.2678 9.5998 10.531 4.3252 6.0572 10.531 3.4037 11.4748 11.4748 6.0743 7.795 7.3323 6.5353 5.7149 8.7171 7.8676 7.6505 6.1755 8.8675 4.6414 3.7919 4.009 6.3609 6.5976 5.7534 12.0105 12.0105 2 2.5334 11.0528 -2.5446 2.0777 -1.5 1.9064 -1.9397 -2.0346 1.0241 -2.0346 -2.0777 -2.0241 2.0346 -0.5275 0.5 0.5 1 -0.5 1.0347 1.0347 -0.5 -1 -1.0347 0.5208 0.5208 -1.0347 1.8948 -0.5208 -0.5208 1.0777 2.5446 2.5246 -1.0777 -1.0241 0.5425 -0.5425 1.35 1.12 1.475 1.475 1.3374 2.211 2.4282 1.5787 -2.1106 2.4397 3.0779 2.8608 2.0113 1.9841 2.8283 3.065 0.8546 -0.8546 -0.8396 0.0925 -2.3939 5 3 5 5 6 8 8 8 8 8 8 13 14 16 17 18 22 22 27 28 31 33 35 15 3 11 4 27 28 31 33 34 34 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1010 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 4 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 00000371E07B3C00040008000000000000000000000000000000306081000000000000810000001E02100800000D6EC198243206834002008802A1521002820000202500088801CE0AC809273E8B923284700027E011099907FEFEF7AE8020012000190000C040064000320000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;(4S,4aS,6S,12aR)-2-carbamoyl-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;(4S,4aS,6S,12aR)-2-carbamoyl-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;(4<I>S</I>,4<I>a</I><I>S</I>,6<I>S</I>,12<I>a</I><I>R</I>)-2-carbamoyl-7-chloro-4-(dimethylamino)-6,10,12<I>a</I>-trihydroxy-6-methyl-3,12-dioxo-4,4<I>a</I>,5,5<I>a</I>-tetrahydrotetracene-1,11-diolate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;(4S,4aS,6S,12aR)-2-carbamoyl-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;(4S,4aS,6S,12aR)-2-aminocarbonyl-7-chloranyl-4-(dimethylamino)-6-methyl-6,10,12a-tris(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-1,11-diolate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;(4S,4aS,6S,12aR)-2-carbamoyl-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,11-diolate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H23ClN2O8.Ca/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31);/q;+2/p-2/t7?,8-,15-,21-,22-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UBMJHBSFOSHNSC-LYNLVHCPSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.0612342 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H21CaClN2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)[O-])O)[O-])C(=O)N)N(C)C)O.[Ca+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@]1(C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)[O-])O)[O-])C(=O)N)N(C)C)O.[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 187 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.0612342 34 5 4 1 0 0 0 0 2 -1