10926902 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 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 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 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 16 16 17 18 18 19 19 20 21 21 21 22 22 23 24 24 24 26 26 26 27 27 27 9 12 12 21 15 24 15 20 26 25 27 25 10 11 15 13 16 11 12 28 13 29 14 30 31 17 18 17 19 20 32 33 22 34 23 35 36 37 23 25 38 39 40 41 42 43 44 45 46 47 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 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 8 11 12 28 1 1 11 8 13 10 29 2 1 12 1 2 10 14 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 5.7583 5.9772 2.5592 3.9951 9.6586 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 8.5695 9.3111 6.6843 9.5995 9.9728 2 10.2258 10.6444 11.8404 5.3876 3.4813 4.4566 3.8473 7.0401 8.1125 8.3406 6.2459 7.1228 7.1228 10.5848 1.486 1.6533 2.514 10.5404 11.2556 10.7485 12.3238 12.2288 11.3571 1.8924 -1.022 -2.1198 -3.0884 -1.3379 2.0036 3.0884 -1.3606 0.9098 -0.9218 -0.3626 -0.0561 0.5987 -0.8508 -2.1896 0.7121 -0.2214 -1.8494 1.5317 -0.4002 -1.7292 1.3766 0.4042 -2.9489 2.1562 -1.5057 2.7832 -1.6858 0.1127 1.2187 0.6825 -2.1871 -2.1309 2.1079 -2.1676 -2.1676 -1.2907 0.3048 -2.6022 -3.4629 -3.2956 -2.1169 -1.6098 -0.8945 2.3948 3.2665 3.1715 6 6 5 8 8 8 8 8 8 10 11 12 16 16 17 19 20 22 28 29 2 17 19 20 22 23 23 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 670 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371E07B38000000000000000000000016000000000000003C5880000580160000B10000001E00040000000C2CC1980632CE83100400880224D258008208002522002088010E6CC81E6632C4F59B95312866C619D8E987FED8F38E40000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (9R,10S,12S)-6,9-dimethoxy-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 2021.05.07 (9R,10S,12S)-6,9-dimethoxy-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 IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (9<I>R</I>,10<I>S</I>,12<I>S</I>)-6,9-dimethoxy-8-methylidene-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 2021.05.07 dimethyl (9R,10S,12S)-6,9-dimethoxy-8-methylidene-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 2021.05.07 dimethyl (9R,10S,12S)-6,9-dimethoxy-8-methylidene-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 2021.05.07 (9R,10S,12S)-6,9-dimethoxy-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 2021.05.07 InChI=1S/C18H20N2O7/c1-9-14-11(6-10(16(21)24-3)7-13(14)23-2)19-8-12-15(18(9,26-5)27-19)20(12)17(22)25-4/h6-7,12,15H,1,8H2,2-5H3/t12-,15-,18+,20?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ORPAFHZGSIDMBT-ROCQACKNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.12705098 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H20N2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC2=C1C(=C)C3(C4C(N4C(=O)OC)CN2O3)OC)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC2=C1C(=C)[C@@]3([C@@H]4[C@@H](N4C(=O)OC)CN2O3)OC)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.12705098 27 3 3 0 0 0 0 0 1 -1