54679406 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 8 8 8 8 8 8 8 8 7 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 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 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 16 16 17 17 18 18 20 21 21 22 23 24 25 26 26 26 27 27 28 28 28 29 29 29 30 32 32 33 34 34 35 35 35 36 36 36 37 37 37 38 38 15 47 17 48 19 20 56 23 57 22 30 71 31 16 28 29 31 34 60 34 35 36 14 15 16 39 14 17 18 40 41 42 19 20 22 43 21 26 19 23 24 25 27 24 25 31 30 44 45 46 32 49 50 51 52 53 54 55 33 33 58 59 61 62 37 63 64 38 65 66 38 67 68 69 70 1 1 1 1 2 1 1 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 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 12 14 15 16 39 3 1 13 14 17 18 40 3 1 15 1 12 19 20 1 1 16 9 12 22 43 1 1 17 2 13 21 26 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 8.848 11.964 9.7141 7.623 11.4625 6.184 13.2997 6.1878 7.9657 5.316 3.584 8.848 10.5801 9.7141 8.848 7.9541 11.474 10.5801 9.7141 7.9541 12.3801 7.048 11.474 7.048 12.3801 10.9641 13.3113 7.1055 8.8374 13.3113 6.184 14.255 14.255 4.4519 2.672 3.4756 2 2.4967 8.8528 10.5753 9.3155 10.1126 8.4952 10.4307 10.6479 11.4974 8.4495 11.6478 13.3041 6.7893 6.5722 7.4217 8.5336 9.3779 9.1412 7.0137 11.9958 14.7908 14.7908 5.3136 4.8523 4.0552 2.9841 2.1718 3.538 4.0956 1.5869 1.497 1.9293 2.686 13.833 1.5754 -1.831 2.0754 2.0536 2.11 -0.9488 2.153 2.0995 -1.9592 0.6029 0.6095 -0.4246 -0.4246 -0.9246 0.5754 -0.9593 -0.9593 0.5754 1.0754 1.11 -0.4455 -0.4455 1.11 0.5962 0.5962 -1.8195 -1.0024 -2.4692 -2.4492 1.1531 1.0995 -0.4671 0.6179 1.1062 1.0198 -0.3846 0.2792 -0.5887 -1.0446 -1.0446 -1.3996 -1.3996 -1.262 -1.5033 -2.3528 -2.1357 2.0503 -2.3644 -1.6223 -1.9359 -2.7854 -3.0025 -2.9897 -2.753 -1.9087 2.1683 2.4261 -0.7792 0.9299 -0.0171 1.5796 1.5827 1.5555 1.3861 -1.0014 -0.387 0.7416 -0.0833 -0.8387 -1.1791 2.4692 3 3 6 6 5 8 8 8 8 8 8 12 13 15 16 17 21 21 25 27 30 32 14 14 1 9 2 25 27 30 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1110 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B3C00000000000000000000000000000160000000306081000000000000810000001E00100800000D6CC19804330683C002008802A1521002820000202000088881CE08C889273E8A91328470002FE313899907FEFEF7AE8000010000180000C000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(1-pyrrolidinylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>S</I>,6<I>S</I>,12<I>a</I><I>R</I>)-4-(dimethylamino)-1,6,10,11,12<I>a</I>-pentahydroxy-6-methyl-3,12-dioxo-<I>N</I>-(pyrrolidin-1-ylmethyl)-4,4<I>a</I>,5,5<I>a</I>-tetrahydrotetracene-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(pyrrolidin-1-ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S,6S,12aR)-4-(dimethylamino)-6-methyl-1,6,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-N-(pyrrolidin-1-ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-diketo-6-methyl-N-(pyrrolidinomethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31-32,35,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14?,15?,20-,26+,27-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IKQRPFTXKQQLJF-UKTGLLKZSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 527.22676502 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H33N3O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 527.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@]1(C2CC3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 171 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 527.22676502 38 5 3 2 0 0 0 0 1 -1