53301234 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 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 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 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 10 10 12 12 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 26 26 27 27 28 28 29 29 30 31 31 31 32 32 33 33 34 11 26 11 13 6 13 15 6 7 10 11 8 35 9 36 37 9 14 16 12 17 13 20 18 38 21 39 40 19 41 22 42 19 24 25 23 43 27 28 23 44 45 29 46 30 47 31 48 49 32 50 33 51 30 52 53 54 55 56 34 57 34 58 59 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 5 6 10 7 11 2 1 6 4 5 8 35 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 7.8224 8.6884 6.9563 6.0903 6.9563 6.0903 6.7471 5.3533 5.7584 7.8224 7.8224 7.8224 6.9563 4.3252 5.2243 5.1635 8.7163 3.7108 4.1328 8.7163 5.2243 9.6224 9.6224 2.6399 3.5131 8.6884 4.3582 6.0903 2 2.4396 8.6884 4.3582 6.0903 5.2243 5.3133 6.7462 7.3636 4.0791 4.6137 5.0122 5.4227 8.7091 8.7091 10.1581 10.1581 2.3938 3.7723 9.299 8.9004 3.8213 6.6272 1.3836 2.0775 8.0684 8.6884 9.3084 3.8213 6.6272 5.2243 -2.5 -2 2 0.5 -1 -0.5 -1.9718 -1.1671 -2.0749 -0.5 -1.5 0.5 1 -1.0439 1 -2.9224 -1.0347 -1.8774 -2.823 1.0347 2 -0.5208 0.5208 -1.7491 -3.7058 -3 2.5 2.5 -2.6173 -3.6022 -4 3.5 3.5 4 -0.1553 -2.5918 -2.0379 -0.4748 1.1077 0.4174 -3.4856 -1.6546 1.6546 -0.8329 0.8329 -1.18 -4.269 -3.1077 -2.4174 2.19 2.19 -2.5506 -4.1055 -4 -4.62 -4 3.81 3.81 4.62 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 8 8 9 10 10 12 14 16 17 18 18 19 20 21 21 22 24 25 27 28 29 32 33 11 35 9 14 16 12 17 20 18 19 22 19 24 25 23 27 28 23 29 30 32 33 30 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 775 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A30000000000000000000000000000001800000003C60C1820000000078F15400001E00000000000E28E198063208C3000400880221D218008200002400000888010804C808203A80951186210866C60188898798DFF29FC0000200001000008000040000200001200009000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,13S)-20-oxo-21-(phenylmethyl)-21-azapentacyclo[11.8.0.02,11.04,9.014,19]heneicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (1<I>R</I>,13<I>S</I>)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>.0<SUP>14,19</SUP>]henicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (1R,13S)-21-benzyl-20-oxo-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (1R,13S)-20-oxidanylidene-21-(phenylmethyl)-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,13S)-21-benzyl-20-keto-21-azapentacyclo[11.8.0.02,11.04,9.014,19]heneicosa-2,4,6,8,10,14,16,18-octaene-13-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H25NO3/c1-2-34-29(33)30-18-23-16-21-12-6-7-13-22(21)17-25(23)27(30)31(19-20-10-4-3-5-11-20)28(32)24-14-8-9-15-26(24)30/h3-17,27H,2,18-19H2,1H3/t27-,30+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KCQCOTHCEMQMDT-OFSOJUDTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.18344366 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H25NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C12CC3=CC4=CC=CC=C4C=C3C1N(C(=O)C5=CC=CC=C25)CC6=CC=CC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)[C@]12CC3=CC4=CC=CC=C4C=C3[C@H]1N(C(=O)C5=CC=CC=C25)CC6=CC=CC=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.18344366 34 2 2 0 0 0 0 0 1 -1