10439129 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 53 46 8 8 8 8 8 8 8 8 7 7 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 2 1 21 -1 1 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 19 21 22 23 23 24 24 24 25 25 26 27 27 27 28 28 28 30 30 30 31 31 31 2 21 12 15 15 24 20 27 21 28 20 22 30 29 31 29 13 14 20 16 19 14 15 32 16 33 17 34 35 18 21 36 19 22 23 37 25 26 38 39 40 41 26 42 29 43 44 45 46 47 48 49 50 51 52 53 54 1 6 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 11 14 15 32 1 1 14 11 16 13 33 2 1 15 3 4 13 17 3 1 17 15 18 21 36 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 8.5034 7.6124 5.7583 6.4949 2.5592 8.5587 3.9951 9.6586 11.2141 9.8639 4.116 6.4949 5.015 4.186 6.236 4.4616 7.5077 8.2849 7.9265 3.5568 7.5601 9.3111 8.5695 6.0723 9.9728 9.5995 2 9.1033 10.2258 10.6444 11.8404 5.1039 3.4813 4.4566 3.8473 8.0741 6.9409 8.3406 5.5104 5.8102 6.6342 10.5848 1.486 1.6533 2.514 8.5834 9.441 9.6233 10.5404 11.2556 10.7485 12.3238 12.2288 11.3571 -3.1952 -2.7412 1.9992 -0.9152 -2.013 -1.6902 -2.9816 -1.2311 2.1104 3.1952 -1.2538 1.0166 -0.815 -0.2558 0.0507 0.7055 -0.744 -0.1146 0.8189 -2.0828 -1.7426 -0.2934 1.6385 -1.8216 0.511 1.4834 -2.8421 -2.5289 2.263 -1.3989 2.8899 -1.6603 0.2195 1.3255 0.7893 -0.9961 -1.775 2.2147 -1.5595 -2.3835 -2.0836 0.4116 -2.4954 -3.3561 -3.1888 -2.8666 -3.0489 -2.1912 -2.0101 -1.503 -0.7877 2.5016 3.3733 3.2783 6 6 3 3 8 8 8 8 8 8 13 14 15 17 18 18 19 22 23 25 32 33 4 21 19 22 23 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 675 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3C000002000000080000000016000000000000003C5880000580160000B10000001E00040000000D2CE1980632CE83100400880224D258008208002522002088010E6CC81E6632C4F59B95312867C619D8E987FED8F38EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl (10S,12S)-6,9-dimethoxy-8-(methoxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate;iodopalladium(1+) IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (10S,12S)-6,9-dimethoxy-8-(methoxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylic acid dimethyl ester;iodopalladium(1+) IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl (10<I>S</I>,12<I>S</I>)-6,9-dimethoxy-8-(methoxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-triene-4,11-dicarboxylate;iodopalladium(1+) IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl (10S,12S)-6,9-dimethoxy-8-(methoxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate;iodopalladium(1+) IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl (10S,12S)-6,9-dimethoxy-8-(methoxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate;iodanylpalladium(1+) IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (10S,12S)-6,9-dimethoxy-8-(methoxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylic acid dimethyl ester;iodopalladium(1+) InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H23N2O8.HI.Pd/c1-24-9-11-15-12(6-10(17(22)26-3)7-14(15)25-2)20-8-13-16(19(11,28-5)29-20)21(13)18(23)27-4;;/h6-7,9,11,13,16H,8H2,1-5H3;1H;/q-1;;+2/p-1/t11?,13-,16-,19?,21?;;/m0../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PNNGSXFFDLYZCK-LRHSUFHSSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 639.95339 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H23IN2O8Pd Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 640.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CO[CH-]C1C2=C(C=C(C=C2OC)C(=O)OC)N3CC4C(C1(O3)OC)N4C(=O)OC.[Pd+]I SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CO[CH-]C1C2=C(C=C(C=C2OC)C(=O)OC)N3C[C@H]4[C@@H](C1(O3)OC)N4C(=O)OC.[Pd+]I Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 95.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 639.95339 31 4 2 2 0 0 0 0 2 -1