16759782 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 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 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 2 3 3 4 5 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 14 14 14 16 16 17 17 18 19 19 20 20 20 21 22 22 24 24 25 27 27 28 29 29 31 31 32 32 33 33 34 35 35 36 36 36 37 38 38 39 39 40 40 40 41 41 41 42 43 43 43 44 44 44 23 36 23 26 40 25 26 30 43 30 34 37 13 18 20 15 17 25 15 21 13 14 15 16 19 45 17 46 47 18 22 23 48 24 21 26 29 49 50 30 27 51 28 52 31 28 53 54 32 33 34 35 38 55 39 56 41 37 57 58 59 60 44 42 61 42 62 63 64 65 66 67 68 69 70 71 72 73 74 75 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 13 14 15 16 1 1 13 9 19 12 45 2 1 17 10 14 23 48 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 2.9197 3.5997 9.3837 4.634 8.3494 8.8036 9.502 7.5432 6.3963 5.3656 6.9375 5.8963 6.7053 4.9075 5.9892 5.0873 4.6393 5.3963 7.6633 6.9841 7.7802 4.0719 3.7196 4.7113 5.453 8.4655 3.3689 3.6908 6.5773 8.6953 6.3595 7.1651 5.5828 6.5506 7.2339 2 7.9655 6.7584 5.1761 10.1858 5.8688 5.7639 9.7188 8.9471 7.3326 4.8314 4.2884 4.5991 7.4148 7.4981 3.8871 4.9097 2.763 3.2777 7.7817 5.2184 7.3093 1.7566 1.4298 2.2434 7.1228 4.5595 10.556 10.6832 9.8156 5.4152 5.4461 6.3224 5.5117 9.4688 10.2861 9.9687 9.0656 9.5556 8.8286 -1.2742 -2.8672 0.3334 -3.4805 1.7228 -2.2999 -0.7149 -4.4321 1.4925 -1.9105 -1.5149 -0.0464 0.5414 -0.3537 -1.0839 0.5414 -1.4818 1.4925 0.1325 2.3015 -0.9026 0.3092 -1.8744 2.2772 -2.9066 0.7296 1.0778 2.0685 3.215 -1.3058 -3.329 4.024 3.3196 -4.3106 -2.8439 -1.6668 -3.5257 4.9376 4.2331 0.9305 -5.0421 5.0421 -2.7031 -3.3346 1.115 0.2616 -0.3195 -2.1005 1.8555 2.6482 -0.2827 2.8646 0.9466 2.5308 3.9592 2.818 -2.2285 -1.0966 -1.9102 -2.237 5.4392 4.2979 0.4332 1.3007 1.4278 -4.6194 -5.4957 -5.4648 5.6085 -3.2705 -2.9531 -2.1358 -3.9432 -3.2161 -2.726 8 8 6 6 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 13 16 16 17 18 22 24 27 29 29 31 31 32 33 35 38 39 34 37 14 45 18 22 23 24 27 28 28 32 33 34 35 38 39 37 42 42 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1260 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07F3C00000000000000000000000000000162C4800030608000000000005801D000001E00000000000E2CC1980633CC83000440A802A7F27C00820801252200098801AE6CC80E263ECCFDBB873968E6E611D8E9C7BFD9F39F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trimethyl (1S,9R,15S)-8-benzyl-14-(2,5-dimethylfuran-3-carbonyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,9R,15S)-14-[(2,5-dimethyl-3-furanyl)-oxomethyl]-8-(phenylmethyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylic acid trimethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trimethyl (1<I>S</I>,9<I>R</I>,15<I>S</I>)-8-benzyl-14-(2,5-dimethylfuran-3-carbonyl)-8,12,14-triazatetracyclo[7.7.0.0<SUP>1,13</SUP>.0<SUP>2,7</SUP>]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trimethyl (1S,9R,15S)-8-benzyl-14-(2,5-dimethylfuran-3-carbonyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trimethyl (1S,9R,15S)-14-(2,5-dimethylfuran-3-yl)carbonyl-8-(phenylmethyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,9R,15S)-8-benzyl-14-(2,5-dimethyl-3-furoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylic acid trimethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H31N3O8/c1-18-15-21(19(2)44-18)28(37)36-24(29(38)41-3)16-33-22-13-9-10-14-23(22)35(17-20-11-7-6-8-12-20)27(33)25(30(39)42-4)26(31(40)43-5)34-32(33)36/h6-15,24,27H,16-17H2,1-5H3/t24-,27-,33-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WUXCGMAWAJNNPZ-MPZZDHCUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 597.21111496 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H31N3O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 597.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(O1)C)C(=O)N2C(CC34C2=NC(=C(C3N(C5=CC=CC=C45)CC6=CC=CC=C6)C(=O)OC)C(=O)OC)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(O1)C)C(=O)N2[C@@H](C[C@@]34C2=NC(=C([C@@H]3N(C5=CC=CC=C45)CC6=CC=CC=C6)C(=O)OC)C(=O)OC)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 128 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 597.21111496 44 3 3 0 0 0 0 0 1 -1