10950959 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 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 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 2 2 3 3 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 17 17 18 19 19 20 21 21 22 22 23 23 24 25 25 25 27 27 27 28 28 28 29 29 30 30 30 31 31 32 32 33 33 34 34 35 10 13 13 22 16 25 16 20 27 22 28 26 30 26 11 12 16 14 17 12 13 36 14 37 15 38 39 18 19 18 21 20 40 41 24 23 42 43 44 24 26 45 46 47 48 29 49 50 51 52 53 31 32 56 57 58 33 54 34 55 35 59 35 60 61 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 11 9 12 13 36 1 1 12 9 14 11 37 2 1 13 1 2 11 15 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 5.7583 5.9772 2.5592 3.9951 9.6586 6.4255 11.2141 9.8639 4.116 6.4949 5.015 4.186 6.236 4.4616 7.5077 3.5568 7.9265 8.2849 7.5601 9.3111 8.5695 6.6843 9.5995 9.9728 2 10.2258 10.6444 7.1326 10.992 11.8404 11.9778 10.3537 12.3253 10.7013 11.6871 5.3876 3.4813 4.4566 3.8473 7.0401 8.1125 8.3406 7.2462 7.04 10.5848 1.486 1.6533 2.514 11.2544 10.6408 6.6942 7.571 7.571 12.3735 9.7425 12.3238 12.2288 11.3571 12.9365 10.3055 11.9025 2.5076 -0.4069 -1.5047 -2.4732 -0.7227 -2.0799 2.6187 3.7036 -0.7454 1.525 -0.3066 0.2526 0.559 1.2138 -0.2356 -1.5744 1.3273 0.3937 -1.2342 0.2149 2.1468 -1.114 1.9918 1.0194 -2.3337 2.7714 -0.8906 -2.787 -1.8282 3.3983 -1.9961 -2.5981 -2.9337 -3.5357 -3.7036 -1.0706 0.7279 1.8338 1.2976 -1.5719 -1.5157 2.723 -1.376 -0.6061 0.92 -1.987 -2.8477 -2.6804 -0.7793 -0.2706 -3.2254 -3.2254 -2.3486 -1.5188 -2.494 3.01 3.8816 3.7866 -3.0378 -4.013 -4.2849 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 11 12 13 17 17 18 20 21 23 29 29 31 32 33 34 36 37 2 18 21 20 24 23 24 31 32 33 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 832 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3C000000000000000000000016000000000000003C7881000580160000B14000001E00040000000C2CE1980732CE83100400880224D258008208002522002888010E6CC81E6632C4F59BB73928E6C619DCE987FED8F38E40000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl (9R,10S,12S)-6-benzyloxy-9-(methoxymethoxy)-8-methylene-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9R,10S,12S)-9-(methoxymethoxy)-8-methylene-6-phenylmethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylic acid dimethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl (9<I>R</I>,10<I>S</I>,12<I>S</I>)-9-(methoxymethoxy)-8-methylidene-6-phenylmethoxy-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 IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl (9R,10S,12S)-9-(methoxymethoxy)-8-methylidene-6-phenylmethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl (9R,10S,12S)-9-(methoxymethoxy)-8-methylidene-6-phenylmethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9R,10S,12S)-6-benzoxy-9-(methoxymethoxy)-8-methylene-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylic acid dimethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H26N2O8/c1-15-21-18(10-17(23(28)31-3)11-20(21)33-13-16-8-6-5-7-9-16)26-12-19-22(27(19)24(29)32-4)25(15,35-26)34-14-30-2/h5-11,19,22H,1,12-14H2,2-4H3/t19-,22-,25+,27?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PJEGDPMVGZDNIE-FUDTWJCWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 482.16891579 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H26N2O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 482.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCOC12C3C(N3C(=O)OC)CN(O1)C4=C(C2=C)C(=CC(=C4)C(=O)OC)OCC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCO[C@@]12[C@@H]3[C@@H](N3C(=O)OC)CN(O1)C4=C(C2=C)C(=CC(=C4)C(=O)OC)OCC5=CC=CC=C5 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 2021.10.14 482.16891579 35 3 3 0 0 0 0 0 1 -1