59103721 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 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 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 7 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 21 22 23 24 24 24 25 26 26 27 28 28 28 29 29 29 31 31 32 13 43 16 44 17 45 20 47 19 23 27 56 30 18 28 29 30 57 58 14 15 17 33 13 15 18 34 16 20 16 19 35 36 37 38 21 24 23 39 22 25 22 26 27 25 40 41 42 30 31 46 32 48 49 50 51 52 53 32 54 55 1 1 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 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 11 14 17 15 33 2 1 12 13 15 18 34 1 1 13 1 12 16 20 1 1 14 11 16 19 35 3 1 16 2 13 14 38 3 1 17 3 11 21 24 1 1 18 9 12 23 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 6.0678 6.9338 9.1837 4.8427 8.6822 3.4037 10.5194 3.4075 5.1854 2.5357 7.7998 6.0678 6.0678 7.7998 6.9338 6.9338 8.6938 5.1738 8.6938 5.1738 9.5998 9.5998 4.2678 8.1838 4.2678 10.531 10.531 4.3252 6.0572 3.4037 11.4748 11.4748 7.7933 6.0743 8.3391 6.5353 7.3323 7.4707 5.7149 7.6505 7.8676 8.7171 5.6693 7.4707 8.8675 10.5238 4.2334 4.009 3.7919 4.6414 5.7534 6.5976 6.3609 12.0105 12.0105 11.0528 2 2.5334 1.5754 2.0754 -1.831 2.0536 2.11 -0.9488 2.153 2.0995 -1.9592 0.6029 -0.4246 -0.4246 0.5754 0.5754 -0.9246 1.0754 -0.9593 -0.9593 1.11 1.11 -0.4455 0.5962 -0.4455 -1.8195 0.5962 -1.0024 1.1531 -2.4692 -2.4492 1.0995 -0.4671 0.6179 -1.2746 -1.2746 0.2695 -1.3996 -1.3996 1.3854 -1.262 -1.5033 -2.3528 -2.1357 2.0503 2.3854 -2.3644 -1.6223 2.1683 -1.9359 -2.7854 -3.0025 -2.9897 -2.753 -1.9087 -0.7792 0.9299 2.4692 0.9149 -0.0171 6 6 6 3 3 5 6 8 8 8 8 8 8 11 12 13 14 16 17 18 21 21 22 26 27 31 33 34 1 19 2 3 9 22 26 27 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 902 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 00000371E07B3C000000000000000000000000000000000000003060C1000000000000C10000001E00100800000D7CE198063206834002008802A15210008200002420000888018E08C809363E8A953284714027E011099907FEFCF7CE8000010000180000C000060000308000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>S</I>,4<I>a</I><I>S</I>,5<I>a</I><I>S</I>,6<I>S</I>,12<I>a</I><I>S</I>)-4-(dimethylamino)-1,6,10,12,12<I>a</I>-pentahydroxy-6-methyl-3,11-dioxo-4,4<I>a</I>,5,5<I>a</I>,11<I>a</I>,12-hexahydrotetracene-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-6-methyl-1,6,10,12,12a-pentakis(oxidanyl)-3,11-bis(oxidanylidene)-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,6,10,12,12a-pentahydroxy-3,11-diketo-6-methyl-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H26N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,13,15,18,25,28-29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,13?,15-,18?,21+,22-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SESOJBLVICGNTL-OZARZCEWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.16891579 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H26N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C2CC3C(C(=O)C(=C(C3(C(C2C(=O)C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(C2C(=O)C4=C1C=CC=C4O)O)O)O)C(=O)N)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 2021.05.07 446.16891579 32 7 5 2 0 0 0 0 1 -1