54748701 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 8 8 8 8 8 8 8 8 8 8 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 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 4 4 5 6 6 7 8 8 9 9 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 16 16 17 18 19 20 21 22 22 23 24 24 25 26 26 26 28 28 29 30 30 31 32 32 32 32 33 33 33 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 40 40 41 42 43 43 43 13 49 15 50 17 20 54 19 23 56 27 29 61 44 79 44 27 59 60 13 14 15 45 17 19 16 46 47 20 48 18 22 18 23 21 21 27 24 26 25 25 28 29 51 52 53 30 55 31 31 57 58 33 35 36 62 34 63 64 39 40 65 66 67 68 69 70 38 41 42 43 44 71 41 72 42 73 74 75 76 77 78 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 12 13 14 15 45 1 1 13 1 12 17 19 1 1 15 2 12 20 48 3 1 38 37 43 44 71 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 4.0678 3.1854 4.9338 1.4037 2.6839 6.6822 1.4075 8.5194 6.1398 7.0058 0.5357 4.0678 4.0678 4.9338 3.1738 5.7998 4.9338 5.7998 3.1738 2.2678 2.2678 6.6938 6.6938 7.5998 7.5998 6.6822 1.4037 8.531 8.531 9.4748 9.4748 4.4077 5.2737 5.2737 4.4077 3.5417 5.2737 5.2737 4.4077 6.1398 4.4077 6.1398 4.4077 6.1398 4.0743 4.5353 5.3323 3.7149 3.7578 2.6521 6.0622 6.675 7.3022 1.4061 8.5238 7.2155 10.0105 10.0105 0 0.5333 9.0528 4.9446 5.4858 5.8843 3.7877 4.4077 5.0277 3.8517 3.0047 3.2317 4.7368 3.8708 6.6767 3.8708 6.6767 4.7177 3.8708 4.0977 6.6767 4.1546 0.62 4.6546 1.6304 4.561 4.6892 4.6787 4.7322 14.7042 13.2042 3.182 2.1546 3.1546 1.6546 1.6199 2.1546 3.6546 3.1546 3.6892 2.1337 3.1754 1.6199 3.6892 2.1337 3.1754 0.62 3.6787 1.5768 3.7323 2.1121 3.197 8.7042 9.2042 10.2042 7.7042 9.2042 12.2042 13.2042 10.7042 10.7042 11.7042 11.7042 13.7042 13.7042 1.3046 1.1796 1.1796 1.3172 4.6915 0.3038 0.6271 0 0.6128 1.0104 0.9569 5.0053 1.8 3.5091 3.4941 2.562 5.0484 8.3942 8.6216 9.3119 7.7042 7.0842 7.7042 9.7412 9.5142 8.6673 12.8942 10.3942 10.3942 12.0142 12.0142 14.2411 14.0142 13.1673 15.0142 6 6 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 12 13 15 16 16 18 22 23 24 24 25 28 29 30 34 34 37 37 38 39 40 45 1 2 18 22 23 24 25 25 28 29 30 31 31 39 40 41 42 43 41 42 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1010 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07E3C000000000000000000000000000000000000003060C1820000000000C15400001E00100800000D54A19802320EC04002008802A1D218028200002420000888014608C809373E8A951280714025E015099907FACFF0EEE000030000180000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4aS,12aS)-3,4,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide;2-(4-isobutylphenyl)propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4aS,12aS)-3,4,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>a</I><I>S</I>,12<I>a</I><I>S</I>)-3,4,10,11,12<I>a</I>-pentahydroxy-6-methyl-1,12-dioxo-4<I>a</I>,5-dihydro-4<I>H</I>-tetracene-2-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4aS,12aS)-3,4,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4aS,12aS)-6-methyl-3,4,10,11,12a-pentakis(oxidanyl)-1,12-bis(oxidanylidene)-4a,5-dihydro-4H-tetracene-2-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4aS,12aS)-3,4,10,11,12a-pentahydroxy-1,12-diketo-6-methyl-4a,5-dihydro-4H-tetracene-2-carboxamide;2-(4-isobutylphenyl)propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H17NO8.C13H18O2/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h2-4,9,14,22-25,29H,5H2,1H3,(H2,21,28);4-7,9-10H,8H2,1-3H3,(H,14,15)/t9-,14?,20-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 APUQHPVIADDZOV-KHVZNMDISA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 605.22609631 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C33H35NO10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 605.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C2C=CC=C(C2=C(C3=C1CC4C(C(=C(C(=O)C4(C3=O)O)C(=O)N)O)O)O)O.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4C(C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)O)O)O)O.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 216 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 605.22609631 44 4 2 2 0 0 0 0 2 -1