70614992 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 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 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 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 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 30 31 31 31 32 32 32 33 34 35 35 36 37 37 37 38 38 38 39 39 39 40 40 40 41 42 43 43 43 44 44 44 45 45 46 47 47 47 48 48 48 13 87 14 88 33 34 41 109 42 110 9 21 59 10 22 60 11 15 17 12 16 18 13 49 50 14 51 52 19 53 20 54 27 55 56 28 57 58 61 62 63 64 65 66 25 67 68 26 69 70 23 29 24 30 24 33 34 31 71 72 32 73 74 75 76 77 78 79 80 30 81 82 37 83 84 38 85 86 35 36 36 41 42 39 89 90 40 91 92 43 93 94 44 95 96 45 46 47 97 98 48 99 100 46 101 102 103 104 105 106 107 108 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 9 7 11 15 17 3 1 10 8 12 16 18 3 1 13 1 11 19 53 3 1 14 2 12 20 54 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 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 7.2515 7.2515 4.666 4.666 2.9176 2.9176 6.4144 6.4144 7.2746 7.2746 8.1348 8.1348 8.1232 8.1232 6.7646 6.7646 7.7846 7.7846 8.9834 8.9834 6.426 6.426 5.5321 5.5321 8.9719 8.9719 5.7647 5.7647 7.3321 7.3321 9.8321 9.8321 4.666 4.666 3.8 3.8 9.8205 9.8205 10.6807 10.6807 2.9061 2.9061 10.6691 10.6691 2 2 11.5293 11.5293 8.3536 8.7441 8.7441 8.3536 8.1161 8.1161 7.3448 6.6499 6.6499 7.3448 5.874 5.874 7.2513 8.1008 8.3179 8.3179 8.1008 7.2513 9.2022 9.5927 9.5927 9.2022 8.7531 8.3626 8.3626 8.7531 5.7575 5.1448 5.7719 5.7719 5.1448 5.7575 7.8678 7.8678 10.0508 10.4413 10.4413 10.0508 7.2443 7.2443 9.6017 9.2112 9.2112 9.6017 10.8995 11.29 11.29 10.8995 10.4503 10.0598 10.0598 10.4503 1.4643 1.4643 11.8455 12.0626 11.2131 11.2131 12.0626 11.8455 2.3843 2.3843 4.5444 -4.5444 2 -2 2.0346 -2.0346 2.0346 -2.0346 2.5446 -2.5446 3.0546 -3.0546 4.0545 -4.0545 3.4048 -3.4048 1.6844 -1.6844 4.5645 -4.5645 1.0347 -1.0347 0.5 -0.5 5.5644 -5.5644 3.3932 -3.3932 0.5208 -0.5208 6.0744 -6.0744 1 -1 0.5 -0.5 7.0743 -7.0743 7.5843 -7.5843 1.0347 -1.0347 8.5842 -8.5842 0.5208 -0.5208 9.0942 -9.0942 2.4744 3.1693 -3.1693 -2.4744 4.6744 -4.6744 3.6235 4.0141 -4.0141 -3.6235 2.3384 -2.3384 1.3682 1.1511 2.0006 -2.0006 -1.1511 -1.3682 3.9844 4.6792 -4.6792 -3.9844 6.1445 5.4497 -5.4497 -6.1445 4.0132 3.386 2.7732 -2.7732 -3.386 -4.0132 0.8329 -0.8329 5.4943 6.1891 -6.1891 -5.4943 5.1644 -5.1644 7.6544 6.9596 -6.9596 -7.6544 7.0042 7.699 -7.699 -7.0042 9.1644 8.4695 -8.4695 -9.1644 0.8329 -0.8329 8.5609 9.4104 9.6275 -9.6275 -9.4104 -8.5609 2.3508 -2.3508 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 10 13 14 21 21 22 22 23 29 35 35 36 41 42 45 17 18 1 2 23 29 24 30 24 30 36 41 42 45 46 46 0 Compound Canonicalized 5 2019.01.04 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 8 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 22 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07F38000000000000000000000000000000000000003060C0000000000000C14000001E00100800000C9CA1980232C682C002008802A4524000820000252200088801066CC808363EC294938471C866F011C8D947DFD8F38E81008140001A00008201068000340000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4-bis[(1-ethyl-3-hydroxy-1-methyl-decyl)amino]-5,8-dihydroxy-anthracene-9,10-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4-dihydroxy-5,8-bis[(5-hydroxy-3-methyldodecan-3-yl)amino]anthracene-9,10-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4-dihydroxy-5,8-bis[(5-hydroxy-3-methyldodecan-3-yl)amino]anthracene-9,10-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4-dihydroxy-5,8-bis[(5-hydroxy-3-methyldodecan-3-yl)amino]anthracene-9,10-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4-bis[(3-methyl-5-oxidanyl-dodecan-3-yl)amino]-5,8-bis(oxidanyl)anthracene-9,10-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4-bis[(1-ethyl-3-hydroxy-1-methyl-decyl)amino]-5,8-dihydroxy-9,10-anthraquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C40H62N2O6/c1-7-11-13-15-17-19-27(43)25-39(5,9-3)41-29-21-22-30(42-40(6,10-4)26-28(44)20-18-16-14-12-8-2)34-33(29)37(47)35-31(45)23-24-32(46)36(35)38(34)48/h21-24,27-28,41-46H,7-20,25-26H2,1-6H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GQPRQRPGYXKLJR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 12.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 666.46078770 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C40H62N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 666.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCC(CC(C)(CC)NC1=C2C(=C(C=C1)NC(C)(CC)CC(CCCCCCC)O)C(=O)C3=C(C=CC(=C3C2=O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCC(CC(C)(CC)NC1=C2C(=C(C=C1)NC(C)(CC)CC(CCCCCCC)O)C(=O)C3=C(C=CC(=C3C2=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 139 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 666.46078770 48 4 0 4 0 0 0 0 1 -1