62305 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 20 20 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 2 2 2 4 -1 6 -1 8 -1 9 -1 3 3 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 13 13 14 14 14 14 15 16 16 17 17 18 18 18 19 19 21 22 22 23 24 25 26 27 27 27 28 28 29 29 29 30 30 30 31 33 33 34 16 43 15 20 21 23 24 31 32 17 29 30 32 53 54 15 16 17 35 15 18 19 36 37 20 21 23 38 22 27 39 20 24 25 26 28 25 26 32 31 40 41 42 33 44 45 46 47 48 49 50 34 34 51 52 1 1 1 2 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 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 4 14 13 37 2 1 16 3 13 20 21 1 1 17 11 13 23 38 1 1 18 14 27 22 39 2 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 7.7998 9.5424 6.0678 6.9338 6.9338 4.6839 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 4.2678 9.5998 8.6822 10.531 4.3252 6.0572 10.531 3.4037 11.4748 11.4748 6.8039 7.7933 6.3969 5.7149 8.1527 8.0622 8.675 9.3022 5.7578 10.5238 4.009 3.7919 4.6414 5.7534 6.5976 6.3609 12.0105 12.0105 2 2.5334 -2.5 2.5446 1.5 -2 2 1.9064 -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 0.5208 0.5208 -2.0346 -1.0777 -2.5446 -2.5246 1.0777 1.0241 -0.5425 0.5425 -0.075 -1.35 -1.31 -1.3374 -1.3374 -2.0274 -2.6546 -2.0418 2.0369 -1.6977 -2.0113 -2.8608 -3.0779 -3.065 -2.8283 -1.9841 -0.8546 0.8546 0.8396 -0.0925 6 6 6 6 6 6 8 8 8 8 8 8 13 14 15 16 17 18 22 22 26 28 31 33 35 36 4 3 11 27 26 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 2019.06.18 956 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 2 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 00000371E07B3C00000008000000000000000000000000000000306081000000000000810000001E00100800000D7CE198063206834002008802A1521002820000202000088801CE08C809273E88913284700027E011099907FEEEF4AE8000010000180000C000061000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 dicalcium;(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-12a-hydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-1,5,10,11-tetrolate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 dicalcium;(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-12a-hydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-1,5,10,11-tetrolate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 dicalcium;(4<I>S</I>,4<I>a</I><I>R</I>,5<I>S</I>,5<I>a</I><I>R</I>,6<I>R</I>,12<I>a</I><I>R</I>)-2-carbamoyl-4-(dimethylamino)-12<I>a</I>-hydroxy-6-methyl-3,12-dioxo-4<I>a</I>,5,5<I>a</I>,6-tetrahydro-4<I>H</I>-tetracene-1,5,10,11-tetrolate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 dicalcium;(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-12a-hydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-1,5,10,11-tetrolate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 dicalcium;(4S,4aR,5S,5aR,6R,12aR)-2-aminocarbonyl-4-(dimethylamino)-6-methyl-12a-oxidanyl-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-1,5,10,11-tetrolate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 dicalcium;(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-12a-hydroxy-3,12-diketo-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,5,10,11-tetrolate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H23N2O8.2Ca/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;;/h4-7,10,14-15,17,25-26,30,32H,1-3H3,(H2,23,31);;/q-1;2*+2/p-3/t7-,10+,14+,15-,17-,22-;;/m0../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZIHZIEZHQRIBEL-QFWOMMJSSA-K Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 520.0471473 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H20Ca2N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 520.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4[O-])[O-])O)[O-])C(=O)N)N(C)C)[O-].[Ca+2].[Ca+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4[O-])[O-])O)[O-])C(=O)N)N(C)C)[O-].[Ca+2].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 193 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 520.0471473 34 6 6 0 0 0 0 0 3 -1