71308776 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 20 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 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 1 1 1 1 1 1 1 1 1 1 2 12 -1 13 -1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 13 14 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 40 41 42 42 43 43 44 45 46 47 48 48 48 49 49 49 50 51 52 53 54 54 55 55 56 56 56 57 57 57 58 58 58 59 59 59 60 61 64 64 65 65 66 67 28 82 29 83 30 84 31 85 34 86 35 87 38 39 46 102 47 103 40 41 44 45 60 108 61 109 62 63 32 56 57 33 58 59 62 110 111 63 112 113 28 30 32 68 29 31 33 69 28 34 36 70 29 35 37 71 72 73 38 40 39 41 44 74 45 75 42 48 43 49 38 46 39 47 52 53 50 54 51 55 52 53 50 51 76 77 78 79 80 81 60 61 62 63 64 88 65 89 90 91 92 93 94 95 96 97 98 99 100 101 66 67 66 104 67 105 106 107 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 2 2 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 1 1 1 1 1 1 2 1 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 24 28 32 30 68 2 1 25 29 33 31 69 2 1 26 28 34 36 70 3 1 27 29 35 37 71 3 1 28 2 26 24 72 2 1 29 3 27 25 73 2 1 30 4 24 38 40 1 1 31 5 25 39 41 1 1 32 20 24 44 74 1 1 33 21 25 45 75 1 1 34 6 26 42 48 1 1 35 7 27 43 49 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 9.5015 12.1101 6.2189 11.5862 7.5059 14.36 4.0194 12.1101 6.9135 13.8585 5.1977 10.3617 8.6413 8.58 9.8649 15.6958 3.3958 7.7159 10.3904 10.3617 7.9348 7.7121 10.9891 11.2441 7.3322 12.9762 5.6265 12.1101 6.3926 11.2441 7.5059 10.3502 8.1197 13.8701 4.6533 12.9762 5.8002 12.1101 6.7398 10.3502 8.479 14.7762 3.8502 9.4441 9.1013 13.8701 5.0126 13.3601 5.0062 14.7762 4.0311 9.4441 9.2821 15.7073 2.8365 9.5015 11.2335 8.6933 6.9912 15.7073 3.2108 8.58 10.2206 16.6511 2 16.6511 2.1884 11.9802 8.1332 12.9714 5.5236 11.5732 6.8675 9.8162 7.5343 13.8934 13.0439 12.8268 4.4261 5.225 5.5863 12.6471 5.6363 11.1876 8.0428 14.0439 4.2382 15.7002 2.7359 9.8177 8.9682 9.1854 11.5372 11.774 10.9297 8.2892 9.1636 9.0973 6.7859 6.4061 7.1965 14.3918 4.7274 17.1868 1.4182 17.1868 1.715 16.2291 2.9255 7.1763 7.7097 10.8838 11.5709 0.0399 4.5845 -4.1397 1.1448 -0.8281 4.4909 -3.6569 0.5845 -0.2004 0.5499 0.1372 0.5499 -0.4701 3.6086 -3.7918 0.5068 0.4986 1.057 -0.7891 4.6191 -4.4774 2.057 -2.4144 3.0845 -2.8129 3.0845 -2.5122 3.5845 -3.155 2.0845 -1.8282 3.6191 -3.4947 3.6191 -2.8835 2.0845 -1.5273 1.5845 -1.1853 1.5498 -1.4568 3.1053 -2.2201 3.1053 -3.146 1.5498 -0.8455 4.4793 -3.8192 2.0637 -1.1942 2.0637 -2.1202 3.6622 -2.6068 5.129 5.109 -5.129 -4.8086 1.5067 -0.4841 1.5603 -1.7746 3.127 -1.9158 2.042 -0.8473 2.6595 -2.5284 3.7044 -3.1236 3.8945 -3.5535 3.9343 -3.6989 4.7955 5.0126 4.1631 -4.038 -4.3993 -3.6004 4.8945 -4.3518 0.6698 -0.5181 5.0242 -4.237 4.2822 -3.2186 5.6624 5.4452 4.5957 4.5685 5.4128 5.6495 -5.5993 -5.5331 -4.6588 -4.2236 -5.0139 -5.3936 0.2337 0.5411 3.439 -2.1301 1.7299 -0.4469 0.1906 0.9026 1.7449 2.677 -3.0254 -2.2 5 5 3 3 5 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 24 25 26 27 28 29 30 31 32 33 34 35 42 42 43 43 50 51 54 55 60 61 64 65 68 69 36 37 2 3 4 5 20 21 6 7 50 54 51 55 60 61 64 65 66 67 66 67 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1000 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FBE000000080000000000000000000000000000003060C1820000000000814000001E00100800000D7CE198063206834002008802A1521002820000202000088801CE08C809373E8A913284700027E011099907FEFEF7AE8000010000180000C000061000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;(4S,4aR,5S,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;(4S,4aR,5S,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;(4<I>S</I>,4<I>a</I><I>R</I>,5<I>S</I>,6<I>S</I>,12<I>a</I><I>R</I>)-2-carbamoyl-4-(dimethylamino)-5,6,10,11,12<I>a</I>-pentahydroxy-6-methyl-3,12-dioxo-4,4<I>a</I>,5,5<I>a</I>-tetrahydrotetracen-1-olate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;(4S,4aR,5S,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;(4S,4aR,5S,6S,12aR)-2-aminocarbonyl-4-(dimethylamino)-6-methyl-5,6,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracen-1-olate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;(4S,4aR,5S,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracen-1-olate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C22H24N2O9.Ca/c2*1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h2*4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);/q;;+2/p-2/t2*12?,13-,14+,17+,21-,22+;/m11./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VANYVCHXDYVKSI-JOFVZRTQSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 958.2433015 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C44H46CaN4O18 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 958.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)[O-])C(=O)N)N(C)C)O)O.CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)[O-])C(=O)N)N(C)C)O)O.[Ca+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@]1(C2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)[O-])C(=O)N)N(C)C)O)O.C[C@@]1(C2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)[O-])C(=O)N)N(C)C)O)O.[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 409 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 958.2433015 67 12 10 2 0 0 0 0 3 999