70166542 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 16 8 8 8 8 8 8 8 8 8 8 8 8 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 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 2 3 3 4 4 5 6 6 7 7 8 9 9 10 11 11 14 14 14 15 15 15 16 17 17 17 17 18 18 18 18 19 20 20 21 21 22 22 23 23 25 26 26 27 28 29 30 30 30 31 32 32 33 33 33 34 34 34 35 37 37 38 39 39 40 40 42 42 43 43 44 44 45 46 46 46 47 47 48 48 12 13 16 39 19 56 20 57 22 58 24 25 66 28 67 27 35 72 36 41 46 21 33 34 36 70 71 41 19 20 21 49 19 22 23 50 51 24 25 27 52 26 30 24 28 29 31 32 29 31 36 53 54 55 35 37 59 60 61 62 63 64 65 38 38 68 69 40 42 41 43 44 73 45 74 45 75 76 47 77 78 48 79 80 81 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 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 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 17 19 21 20 49 2 1 18 19 23 22 50 2 1 19 2 18 17 51 2 1 20 3 17 24 25 1 1 21 14 17 27 52 1 1 22 4 18 26 30 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 5.1167 4.9338 4.0678 7.1837 4.9338 2.8427 6.6822 1.4037 8.5194 1.4075 5.4273 5.9267 4.8093 3.1854 0.5357 5.7003 4.0678 5.7998 4.9338 4.0678 3.1738 6.6938 5.7998 4.9338 3.1738 7.5998 2.2678 6.6938 2.2678 6.1838 7.5998 8.531 2.3252 4.0572 8.531 1.4037 9.4748 9.4748 4.1704 4.1704 5.1167 3.3044 3.3044 2.4384 2.4384 6.4058 6.7165 7.695 4.0743 6.5392 5.4708 2.6399 6.7171 5.8676 5.6505 5.4708 3.6692 6.8675 8.5238 2.6414 1.7919 2.009 4.3609 4.5976 3.7534 2.2335 7.2155 10.0105 10.0105 0 0.5333 9.0528 3.3044 3.3044 1.9015 1.9015 6.4264 7.0196 6.3024 8.1091 7.8876 0.9516 11.8892 8.3892 11.7956 7.8892 7.9109 7.8546 10.9133 7.8115 7.865 3.5116 0.3652 0 11.9238 9.3617 1.7563 10.3892 10.3892 10.8892 9.3892 10.9238 10.9238 9.3892 8.8892 8.8545 10.41 10.41 8.8545 9.3683 11.784 9.3683 10.9669 12.4337 12.4137 8.8114 8.865 10.4317 9.3467 1.2563 2.2563 2.561 0.7563 2.7563 1.2563 2.2563 3.7178 4.6683 4.8745 11.2391 9.9698 11.1992 11.239 12.1002 12.3173 11.4678 12.1992 7.9142 12.3289 11.5869 12.967 12.7499 11.9004 11.8732 12.7175 12.9542 7.7962 7.5384 10.7437 9.0346 9.0496 9.9817 7.4953 0.1363 3.3763 0.9463 2.5663 3.0981 3.6304 5.1298 4.4131 5.4639 5 5 5 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 17 18 19 20 21 22 26 26 31 32 35 37 39 39 40 42 43 44 49 50 2 3 14 4 31 32 35 37 38 38 40 42 43 44 45 45 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1380 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C004000000000000000000000000001000000003060C1020000000040814000001E04104800000D7CE1D806320783400602A802A1721072C20010202000088819EE08D80937BE8AB13A86700027E01109B907FEFEF7AE80000100001C0000C000061000380000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;3-allyloxy-1,2-benzothiazole 1,1-dioxide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>S</I>,4<I>a</I><I>R</I>,5<I>S</I>,5<I>a</I><I>R</I>,6<I>S</I>,12<I>a</I><I>R</I>)-4-(dimethylamino)-1,5,6,10,11,12<I>a</I>-hexahydroxy-6-methyl-3,12-dioxo-4,4<I>a</I>,5,5<I>a</I>-tetrahydrotetracene-2-carboxamide;3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-6-methyl-1,5,6,10,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;3-allyloxy-1,2-benzothiazole 1,1-dioxide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24N2O9.C10H9NO3S/c1-21(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;1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);2-6H,1,7H2/t12-,13-,14+,17+,21-,22+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RCUJZWVSGRTYNY-IFLJXUKPSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 683.17849467 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H33N3O12S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 683.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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.C=CCOC1=NS(=O)(=O)C2=CC=CC=C21 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@]1([C@H]2[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=CCOC1=NS(=O)(=O)C2=CC=CC=C21 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 266 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 683.17849467 48 6 6 0 0 0 0 0 2 -1