71103219 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 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 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 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 16 16 18 18 18 19 20 21 21 22 23 24 25 25 25 26 26 26 27 27 28 30 30 31 32 32 33 33 34 34 35 12 42 13 43 17 19 51 23 52 20 28 57 29 15 25 26 29 55 56 12 13 15 36 14 37 17 19 16 18 38 20 39 17 23 21 40 41 22 22 24 27 29 24 28 44 45 46 47 48 49 30 50 31 31 32 33 34 53 35 54 35 58 59 1 1 1 1 2 1 1 1 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 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 11 12 13 15 36 3 1 12 1 14 11 37 2 1 13 2 11 17 19 1 1 14 12 16 18 38 1 1 15 9 11 20 39 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 8.2894 9.207 8.2894 10.4693 6.541 11.946 4.7926 11.9422 10.1266 12.814 9.207 8.301 9.207 7.407 10.1382 7.407 8.301 6.541 10.1382 11.082 5.675 11.082 6.541 5.675 10.9868 9.2549 4.781 4.781 11.946 3.8749 3.8749 2.9438 2.9438 2 2 9.1998 8.8349 7.4004 9.5971 6.1424 6.9395 7.7489 9.6055 10.6706 11.5201 11.303 8.9511 8.7144 9.5586 4.7882 11.0786 6.004 2.951 2.951 13.3497 12.8164 4.2593 1.4643 1.4643 -1.9162 1.6392 2.153 2.1398 2.1184 -0.9274 2.153 2.1643 -1.9592 0.6676 -0.4024 -0.9162 0.6392 -0.3816 -0.9593 0.6184 1.1531 -0.8816 1.1962 -0.4241 -0.3816 0.6609 1.1184 0.6184 -2.4692 -2.4492 -0.9162 1.1531 1.1643 -0.4024 0.6392 -0.9593 1.1962 -0.4241 0.6609 -1.0223 -1.2314 -1.2315 -1.262 -1.3565 -1.3565 -2.2199 2.1142 -3.0025 -2.7854 -1.9359 -1.9087 -2.753 -2.9897 -1.5362 2.2545 2.4284 -1.5793 1.8161 0.9797 0.0476 2.4692 -0.7361 0.973 3 5 5 5 8 8 8 8 8 8 8 8 8 8 8 11 13 14 15 21 21 24 27 28 30 30 31 32 33 34 12 2 38 9 24 27 28 30 31 31 32 33 34 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1050 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 6 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 00000371E07B3C000000000000000000000000000000000000003060C1020000000000C15000001E00100800000D7CE198063206C34002008802A1521002820000202000088801CC08C809373E8A913284700027E011099907FEEEF4AEC000030000180000C000061000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,5S,5aR,14aR)-4-(dimethylamino)-1,5,12,13,14a-pentahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,5S,5aR,14aR)-4-(dimethylamino)-1,5,12,13,14a-pentahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>S</I>,5<I>S</I>,5<I>a</I><I>R</I>,14<I>a</I><I>R</I>)-4-(dimethylamino)-1,5,12,13,14<I>a</I>-pentahydroxy-3,14-dioxo-4<I>a</I>,5,5<I>a</I>,6-tetrahydro-4<I>H</I>-pentacene-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,5S,5aR,14aR)-4-(dimethylamino)-1,5,12,13,14a-pentahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,5S,5aR,14aR)-4-(dimethylamino)-1,5,12,13,14a-pentakis(oxidanyl)-3,14-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,5S,5aR,14aR)-4-(dimethylamino)-1,5,12,13,14a-pentahydroxy-3,14-diketo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H24N2O8/c1-27(2)17-16-19(29)12-8-10-7-9-5-3-4-6-11(9)18(28)13(10)20(30)14(12)22(32)25(16,35)23(33)15(21(17)31)24(26)34/h3-7,12,16-17,19,28-30,33,35H,8H2,1-2H3,(H2,26,34)/t12-,16?,17+,19+,25+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CRTCZVYCCOPRHG-PFUUXTQESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 480.15326573 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H24N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 480.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1C2C(C3CC4=CC5=CC=CC=C5C(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)[C@H]1C2[C@H]([C@@H]3CC4=CC5=CC=CC=C5C(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 182 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 480.15326573 35 5 4 1 0 0 0 0 1 -1