172964 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 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 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 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 25 25 25 26 27 27 27 9 18 16 24 27 7 13 17 6 9 10 11 7 8 28 12 29 14 20 30 16 31 13 32 33 15 18 15 34 35 36 37 16 38 39 23 19 40 41 24 21 22 42 25 43 44 22 45 46 47 48 26 49 26 50 51 52 53 54 55 56 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 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 1 1 1 1 1 1 1 1 1 5 6 9 10 11 1 1 6 5 8 7 28 2 1 7 4 6 12 29 3 1 8 6 20 14 30 2 1 9 1 16 5 31 2 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 2.2314 2 2 6.1607 3.6897 4.5133 5.337 4.5133 2.866 4.2392 3.6897 5.337 5.5918 3.6897 4.5133 2.866 6.8418 2.866 7.8164 5.3794 8.7724 8.5486 4.5133 2.866 5.3794 3.6897 2 5.2495 5.8739 4.5133 2.0496 4.376 3.6795 5.9476 5.549 6.184 5.4989 3.2912 4.0882 6.3215 7.0834 7.526 5.9899 5.5914 8.6962 9.3916 9.1196 8.2115 5.0503 4.7594 5.3794 5.9994 3.6897 2.62 2 1.38 0.0528 -2.4021 2.4021 -0.9511 -0.4755 -0.9511 -0.4755 -1.9022 -0.9511 0.2219 0.4755 0.4755 0.2219 -2.3777 0.9511 -1.9022 -1.6832 0.9511 -1.4594 -2.4021 -1.7528 -0.7782 1.9022 1.9022 -3.4022 2.3777 3.4022 -1.3761 -0.1655 -2.5222 -1.1875 0.8266 0.4887 0.3679 1.0581 0.4057 0.8349 -2.8526 -2.8526 -2.0203 -2.2542 -0.9116 -2.5098 -1.8195 -2.3681 -1.7211 -0.5366 -0.2578 2.2122 -3.4022 -4.0222 -3.4022 2.9977 3.4022 4.0222 3.4022 5 5 3 5 5 8 8 8 8 8 8 5 6 7 8 9 11 11 15 18 23 24 10 28 12 20 31 15 18 23 24 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 633 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A30000000000000000000000018000001200000003C60C1000000160048F10000001E00000000000F3CE198063206830004008802A05200020208002020000888014E88880D263284B11F863822A4C0118AA807B8FDFFDFA000010000184000D000068000348000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4aR,5S,7aR,12bS)-3-(cyclopropylmethyl)-5-ethyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4aR,5S,7aR,12bS)-3-(cyclopropylmethyl)-5-ethyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>a</I><I>R</I>,5<I>S</I>,7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-3-(cyclopropylmethyl)-5-ethyl-9-methoxy-1,2,4,4<I>a</I>,5,6,7<I>a</I>,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4aR,5S,7aR,12bS)-3-(cyclopropylmethyl)-5-ethyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4aR,5S,7aR,12bS)-3-(cyclopropylmethyl)-5-ethyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4aR,5S,7aR,12bS)-3-(cyclopropylmethyl)-5-ethyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H29NO3/c1-3-14-11-17(25)22-23-8-9-24(12-13-4-5-13)16(19(14)23)10-15-6-7-18(26-2)21(27-22)20(15)23/h6-7,13-14,16,19,22H,3-5,8-12H2,1-2H3/t14-,16?,19-,22-,23-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JMPUQJQXECRLKY-MNABOLNXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.21474379 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H29NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1CC(=O)C2C34C1C(CC5=C3C(=C(C=C5)OC)O2)N(CC4)CC6CC6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H]1CC(=O)[C@H]2[C@@]34[C@@H]1C(CC5=C3C(=C(C=C5)OC)O2)N(CC4)CC6CC6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 38.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.21474379 27 5 4 1 0 0 0 0 1 -1