60130065 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 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 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 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 19 19 21 21 21 22 22 23 24 26 26 26 27 27 27 28 28 29 30 30 31 31 32 33 33 33 12 43 16 44 18 20 23 51 25 29 60 30 61 13 26 27 25 54 55 12 13 14 34 18 20 16 35 15 36 37 19 21 38 17 39 18 25 40 20 23 22 41 42 24 28 24 29 45 46 47 48 49 50 30 31 32 33 52 32 53 56 57 58 59 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 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 11 12 13 14 34 1 1 12 1 11 18 20 1 1 13 9 16 11 35 2 1 15 14 21 19 38 2 1 16 2 13 17 39 3 1 17 16 18 25 40 3 1 30 8 28 33 52 3 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 6.0678 3.4037 4.6839 6.9338 8.6822 3.4075 10.5194 11.3796 5.1854 2.5357 6.0678 6.0678 5.1738 6.9338 7.7998 4.2678 4.2678 5.1738 7.7998 6.9338 8.6938 9.5998 8.6938 9.5998 3.4037 4.3252 6.0572 10.531 10.531 10.5194 11.4748 11.4748 9.6477 6.0743 5.7149 6.5353 7.3323 7.7933 3.7302 3.7302 8.2892 9.0874 5.7578 2.8656 4.009 3.7919 4.6414 5.7534 6.5976 6.3609 9.2155 10.5123 12.0105 2 2.5334 12.0105 9.3439 9.1072 9.9515 11.0528 11.3725 1.9069 -0.6173 2.3133 2.4069 2.4415 2.431 2.4845 -2.1808 -1.6277 0.9344 -0.0931 0.9069 -0.6278 -0.5931 -0.0931 -0.1139 0.9277 1.4415 0.9069 1.4069 -0.6278 -0.1139 1.4415 0.9277 1.431 -2.1377 -2.1177 -0.6709 1.4846 -1.6708 -0.1356 0.9494 -2.1608 -0.9431 -0.9305 -1.0681 -1.0681 -0.9431 0.195 0.6187 -1.0976 -1.1068 2.4438 -0.3093 -1.6044 -2.4539 -2.671 -2.6582 -2.4214 -1.5772 2.7577 -2.2908 -0.4477 1.2464 0.3144 1.2614 -1.6203 -2.4645 -2.7012 2.8007 -2.8007 5 5 5 5 3 3 8 8 8 8 8 3 8 11 12 13 15 16 17 22 22 24 28 29 30 31 34 1 9 38 2 25 24 28 29 31 32 8 32 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 903 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3C000000000000000000000000000000000000003060C1000000000000C10000001E00100800000D7CE198063206834002008802A15210020200002020000888014E08C80A373E8A911284700027F011189907FEFFF7EEA000030000180000C200068400342000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R,4aR,5aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(1-hydroxyethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R,4aR,5aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(1-hydroxyethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>R</I>,4<I>a</I><I>R</I>,5<I>a</I><I>S</I>,12<I>a</I><I>S</I>)-4-(dimethylamino)-3,10,11,12<I>a</I>-tetrahydroxy-7-(1-hydroxyethyl)-1,12-dioxo-3,4,4<I>a</I>,5,5<I>a</I>,6-hexahydro-2<I>H</I>-tetracene-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R,4aR,5aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(1-hydroxyethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-(1-hydroxyethyl)-3,10,11,12a-tetrakis(oxidanyl)-1,12-bis(oxidanylidene)-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R,4aR,5aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(1-hydroxyethyl)-1,12-diketo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H28N2O8/c1-8(26)10-4-5-13(27)15-11(10)6-9-7-12-17(25(2)3)19(29)16(22(24)32)21(31)23(12,33)20(30)14(9)18(15)28/h4-5,8-9,12,16-17,19,26-29,33H,6-7H2,1-3H3,(H2,24,32)/t8?,9-,12-,16?,17-,19?,23-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WDFUUNUDMJREAR-WLTAAPNMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.18456586 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H28N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=C2CC3CC4C(C(C(C(=O)C4(C(=O)C3=C(C2=C(C=C1)O)O)O)C(=O)N)O)N(C)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=C2C[C@@H]3C[C@@H]4[C@H](C(C(C(=O)[C@@]4(C(=O)C3=C(C2=C(C=C1)O)O)O)C(=O)N)O)N(C)C)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 2021.05.07 460.18456586 33 7 4 3 0 0 0 0 1 -1