69780643 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 8 8 8 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 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 2 2 3 3 4 5 5 6 6 7 8 8 9 10 10 11 12 12 12 13 13 13 14 14 14 14 15 15 15 15 16 17 17 18 18 19 19 20 20 22 23 23 24 25 26 27 27 27 28 29 29 30 30 30 31 31 31 32 34 34 35 36 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 16 55 17 56 19 57 21 22 65 25 66 24 32 71 33 47 95 47 18 30 31 33 69 70 16 17 18 48 16 19 20 49 50 21 22 24 51 23 27 21 25 26 28 29 26 28 33 52 53 54 32 34 58 59 60 61 62 63 64 35 35 67 68 37 38 72 73 39 74 75 40 76 77 41 78 79 42 80 81 43 82 83 44 84 85 45 86 87 46 88 89 47 90 91 92 93 94 1 1 1 1 1 1 2 1 1 1 1 2 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 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 1 1 1 1 1 1 1 14 16 18 17 48 2 1 15 16 20 19 49 2 1 16 1 15 14 50 2 1 17 2 14 21 22 1 1 18 12 14 24 51 1 1 19 3 15 23 27 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 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 5.6616 4.7956 7.9116 5.6616 3.5705 7.41 2.1315 9.2473 2.1354 0.5369 1.403 3.9132 1.2636 4.7956 6.5277 5.6616 4.7956 3.9017 7.4216 6.5277 5.6616 3.9017 8.3277 2.9956 7.4216 2.9956 6.9116 8.3277 9.2588 3.053 4.785 9.2588 2.1315 10.2026 10.2026 6.5991 5.7331 7.4651 4.8671 8.3312 4.001 9.1972 3.135 10.0632 2.269 10.9292 1.403 5.5317 6.5211 5.1247 4.4427 7.4449 6.5954 6.3783 6.1986 4.397 7.5954 9.2517 3.3692 2.5197 2.7369 5.0888 5.3255 4.4812 2.9613 7.9434 10.7383 10.7383 0.7278 1.2612 9.7806 6.2006 6.9976 6.1316 5.3346 7.8637 7.0666 4.4685 5.2656 7.9326 8.7297 4.3996 3.6025 9.5957 8.7987 2.7365 3.5335 9.6647 10.4617 2.6675 1.8705 11.2392 11.4662 10.6192 0 4.3939 0.8939 4.3003 0.3939 0.4156 0.3593 3.418 0.3162 0.3697 9.0061 7.5061 4.4284 1.8664 2.8939 2.8939 3.3939 1.8939 3.4285 3.4285 1.8939 1.3939 1.3592 2.9147 2.9147 1.3592 1.873 4.2887 1.873 3.4716 4.9384 4.9184 1.3161 1.3697 2.9364 1.8514 8.5061 9.0061 9.0061 8.5061 8.5061 9.0061 9.0061 8.5061 8.5061 9.0061 9.0061 8.5061 2.4689 3.7438 3.7039 3.7312 4.6049 4.822 3.9725 4.7039 0.4189 4.8336 4.0916 5.4718 5.2546 4.4051 4.3779 5.2222 5.4589 0.3009 0.0431 3.2484 1.5393 1.5543 2.4864 0 8.0311 8.0311 9.481 9.481 9.481 9.481 8.0311 8.0311 8.0311 8.0311 9.481 9.481 9.481 9.481 8.0311 8.0311 8.0311 8.0311 9.481 9.481 8.4692 9.3161 9.543 8.6961 5 5 5 5 5 6 8 8 8 8 8 8 14 15 16 17 18 19 23 23 28 29 32 34 48 49 1 2 12 3 28 29 32 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 1140 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07F3C00000000000000000000000000000000000000306081000000000000810000001E00100800000D7CE19806320E834002008802A1D21802820000202000088801CE08C809373E8A913284700027E011099907FEFEF7AE8000010000180000C000061000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dodecanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dodecanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>S</I>,4<I>a</I><I>R</I>,5<I>S</I>,5<I>a</I><I>R</I>,6<I>S</I>,12<I>a</I><I>R</I>)-4-(dimethylamino)-1,5,6,10,11,12<I>a</I>-hexahydroxy-6-methyl-3,12-dioxo-4,4<I>a</I>,5,5<I>a</I>-tetrahydrotetracene-2-carboxamide;dodecanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dodecanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-6-methyl-1,5,6,10,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dodecanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;lauric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H24N2O9.C12H24O2/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);2-11H2,1H3,(H,13,14)/t12-,13-,14+,17+,21-,22+;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UVHCRBRCZYYCBZ-IFLJXUKPSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 660.32581035 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C34H48N2O11 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 660.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCC(=O)O.CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCC(=O)O.C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 239 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 660.32581035 47 6 6 0 0 0 0 0 2 -1