59995534 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 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 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 2 2 3 3 4 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 17 19 20 21 21 22 24 24 25 26 26 26 27 27 27 28 28 29 29 30 31 31 32 32 33 34 34 35 35 36 36 37 37 38 12 45 14 46 16 47 18 19 22 58 23 30 61 13 26 27 23 56 57 12 13 14 39 18 19 16 40 15 41 20 21 42 17 43 18 23 44 20 22 24 28 25 25 29 30 48 49 50 51 52 53 31 54 32 55 33 34 35 33 59 60 36 62 37 63 38 64 38 65 66 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 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 11 12 14 13 39 2 1 12 1 18 11 19 2 1 13 9 11 16 40 1 1 14 2 15 11 41 2 1 15 14 20 21 42 1 1 16 3 13 17 43 3 1 17 16 18 23 44 3 1 21 15 24 28 54 31 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 55 56 57 58 59 60 61 62 63 64 65 66 6.0678 6.9338 3.4037 4.6839 6.9338 8.6822 3.4075 10.5194 5.1854 2.5357 6.0678 6.0678 5.1738 6.9338 7.7998 4.2678 4.2678 5.1738 6.9338 7.7998 8.6938 8.6938 3.4037 9.5998 9.5998 4.3252 6.0572 8.6822 10.531 10.531 9.5424 11.4748 11.4748 9.5308 10.4141 10.391 11.2743 11.2628 6.8039 5.7149 6.3969 7.7933 3.7302 4.2714 5.7578 7.4707 2.8656 4.6414 3.7919 4.009 6.3609 6.5976 5.7534 8.1417 10.5238 2 2.5334 9.2155 12.0105 12.0105 11.0528 8.9904 10.4213 10.3839 11.8148 11.7961 -2.3303 1.1697 0.1938 -2.7367 -2.8303 -2.8649 -2.8545 -2.908 1.2043 -1.3578 -0.3303 -1.3303 0.2043 0.1697 -0.3303 -0.3095 -1.3511 -1.865 -1.8303 -1.3303 0.2043 -1.865 -1.8545 -0.3095 -1.3511 1.7143 1.6942 1.2043 0.2474 -1.908 1.7143 -0.2878 -1.3728 2.7142 1.2243 3.2242 1.7343 2.7342 -0.7553 0.5071 0.4797 0.5197 -0.6185 -1.9711 -2.8672 1.4797 -0.1141 2.2476 2.0304 1.1809 1.1538 1.998 2.2347 1.508 0.8674 -1.6699 -0.7378 -3.1811 0.0242 -1.6849 -3.2242 3.018 0.6043 3.8441 1.4305 3.0504 5 5 5 5 5 3 3 8 8 8 8 8 8 8 8 8 8 8 8 11 12 13 14 15 16 17 24 24 25 29 30 31 31 32 34 35 36 37 39 1 9 2 42 3 23 25 29 30 32 33 34 35 33 36 37 38 38 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1080 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3C000000000000000000000000000000000000003060C1820000000000C14000001E00100800000D7CE198063206834002008802A15210020200002020000888014E08C80A373E8A911284700027F011189907FEFFF7EE8000010000180000C200069400342000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aR,5S,5aR,6Z,12aR)-6-benzylidene-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aR,5S,5aR,6Z,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-6-(phenylmethylene)-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide 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>Z</I>,12<I>a</I><I>R</I>)-6-benzylidene-4-(dimethylamino)-3,5,10,11,12<I>a</I>-pentahydroxy-1,12-dioxo-2,3,4,4<I>a</I>,5,5<I>a</I>-hexahydrotetracene-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aR,5S,5aR,6Z,12aR)-6-benzylidene-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aR,5S,5aR,6Z,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentakis(oxidanyl)-1,12-bis(oxidanylidene)-6-(phenylmethylidene)-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aR,5S,5aR,6Z,12aR)-6-benzal-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-diketo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H28N2O8/c1-30(2)21-20-23(33)17-14(11-12-7-4-3-5-8-12)13-9-6-10-15(31)16(13)22(32)18(17)25(35)28(20,38)26(36)19(24(21)34)27(29)37/h3-11,17,19-21,23-24,31-34,38H,1-2H3,(H2,29,37)/b14-11+/t17-,19?,20-,21+,23+,24?,28+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BXOPKMSWISSJBU-NACZMOFJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 520.18456586 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H28N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 520.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1C2C(C3C(=CC4=CC=CC=C4)C5=C(C(=CC=C5)O)C(=C3C(=O)C2(C(=O)C(C1O)C(=O)N)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3/C(=C/C4=CC=CC=C4)/C5=C(C(=CC=C5)O)C(=C3C(=O)[C@@]2(C(=O)C(C1O)C(=O)N)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 182 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 520.18456586 38 7 5 2 1 1 0 0 1 -1