57539521 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 46 8 8 8 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 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 16 -1 28 -1 1 1 1 2 2 3 3 4 4 5 5 7 8 8 8 9 9 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 20 21 22 22 23 24 24 24 25 25 26 26 26 27 28 29 29 29 30 30 30 6 16 28 10 21 12 24 12 25 23 30 28 13 18 26 10 11 14 15 12 31 13 19 16 17 32 18 33 34 20 21 19 35 20 36 37 38 39 40 22 23 27 41 27 25 42 43 44 45 46 47 48 49 29 50 51 52 53 54 55 2 6 6 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 10 14 11 15 2 1 10 2 12 9 31 2 1 13 8 11 17 32 3 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 8.7275 5.0393 5.9434 7.5463 2.868 9.0557 9.0532 6.8422 6.3981 6.033 7.2641 6.8251 7.2641 6.195 5.532 7.7453 6.3981 6.1114 7.9554 5.532 4.6381 4.6381 3.732 6.1198 7.1104 7.0501 3.732 9.3814 10.3636 2 5.7758 7.801 5.6002 6.7867 7.9488 6.7966 5.9995 5.9198 5.5049 8.5509 4.6453 5.5014 6.0998 6.9621 7.6936 7.6566 7.179 6.4436 3.1963 10.247 10.9725 10.4802 2.3079 1.4619 1.6921 -1.0329 -0.6285 -1.6637 -1.8845 0.2912 -1.9775 0.6683 1.8063 0.3154 -0.6089 0.8154 -1.1918 1.8154 0.6853 0.8154 -0.8448 2.3154 1.4809 0.1159 1.8154 0.2807 2.35 0.7946 -2.648 -2.7845 2.7845 1.8362 -0.2763 -0.4644 0.7879 -1.4191 2.1254 0.8605 0.8705 -1.4305 2.7903 2.7903 2.0706 1.352 0.2885 2.97 -2.6929 -3.2677 -3.3864 -2.9949 2.6556 3.3909 2.9134 2.1483 -1.0733 -0.581 0.1446 1.326 1.0958 0.2498 5 5 3 8 8 8 8 8 8 9 10 13 15 15 20 21 22 23 14 31 17 20 21 22 23 27 27 -2 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 683 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38000000000000080000000000000001224000003C6081000000160048C10000001E00000000000E3CE19806320E830004008802205200008208002020000888000E88881D262284B11BA63822A4C0118EA807B0F0FF0FA0000100001840005000068000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7aR,12bS)-9-methoxy-3-methyl-spiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ide-7,2'-1,3-dioxolane];ethanone;oxopalladium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7aR,12bS)-9-methoxy-3-methylspiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ide-7,2'-1,3-dioxolane];ethanone;oxopalladium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-9-methoxy-3-methylspiro[1,2,4,6,7<I>a</I>,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ide-7,2&apos;-1,3-dioxolane];ethanone;oxopalladium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7aR,12bS)-9-methoxy-3-methylspiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ide-7,2'-1,3-dioxolane];ethanone;oxopalladium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7aR,12bS)-9-methoxy-3-methyl-spiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ide-7,2'-1,3-dioxolane];ethanone;oxidanylidenepalladium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7aR,12bS)-9-methoxy-3-methyl-spiro[1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-ide-7,2'-1,3-dioxolane];ethanone;ketopalladium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22NO4.C2H3O.O.Pd/c1-21-8-7-19-13-5-6-20(23-9-10-24-20)18(19)25-17-15(22-2)4-3-12(16(17)19)11-14(13)21;1-2-3;;/h3-6,14,18H,7-11H2,1-2H3;1H3;;/q2*-1;;/t14?,18-,19+;;;/m1.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FOWBMVJJVJNJOB-JFAUPFOXSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.07167 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H25NO6Pd-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C-]=O.CN1CCC23C4C5([CH-]C=C2C1CC6=C3C(=C(C=C6)OC)O4)OCCO5.O=[Pd] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C-]=O.CN1CC[C@]23[C@@H]4C5([CH-]C=C2C1CC6=C3C(=C(C=C6)OC)O4)OCCO5.O=[Pd] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.07167 30 3 2 1 0 0 0 0 3 -1