11728600 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 8 8 8 8 8 8 8 7 7 7 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 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 18 18 19 20 20 21 21 21 22 22 23 26 26 26 27 27 27 9 13 13 21 18 25 19 26 24 27 24 25 11 12 30 14 17 25 44 45 12 13 28 14 29 15 31 32 16 18 33 17 19 20 34 35 22 23 36 37 38 39 23 40 24 41 42 43 46 47 48 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 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 11 8 12 13 28 1 1 12 8 14 11 29 2 1 13 1 2 11 15 1 1 15 13 18 16 33 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 4.0863 4.3052 6.7791 7.9866 9.5421 8.1919 5.9928 2.444 4.8229 7.7224 3.343 2.514 4.5641 2.7896 5.8358 6.6129 6.2545 5.8881 7.6391 6.8975 5.0124 8.3008 7.9275 8.5538 6.8314 8.9724 10.1684 3.6148 2 2.0973 2.7846 2.1753 6.4022 5.2727 5.7068 6.6686 4.574 5.4508 5.4508 8.9128 8.8684 9.5836 9.0765 7.7549 8.2424 10.6518 10.5568 9.6851 2.5358 -0.3787 -1.66 -0.6945 2.647 3.7318 -3.2033 -0.7172 1.5532 -3.1126 -0.2784 0.2808 0.5873 1.2421 -0.2074 0.4219 1.3555 -1.206 0.2431 2.175 -1.0858 1.0476 2.02 2.7996 -2.6586 -0.8624 3.4265 -0.8357 0.6275 -1.2312 1.862 1.3258 -0.4596 -1.1304 -1.7989 2.7512 -1.5242 -1.5242 -0.6474 0.9482 -1.4736 -0.9664 -0.2512 -3.7318 -2.775 3.0382 3.9098 3.8148 5 5 5 6 8 8 8 8 8 8 11 12 13 15 16 16 17 19 20 22 8 8 2 18 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 2021.05.07 619 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000016000000000000003C5880000580160000B10000001E00140000000D2CE1980632CE82D00400880224D258008208002522002088810E6CC91E6632C4F59B9D312867D019D8E987FED8F38EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (8R,9R,10S,12S)-8-(carbamoyloxymethyl)-6,9-dimethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9R,10S,12S)-8-(carbamoyloxymethyl)-6,9-dimethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (8<I>R</I>,9<I>R</I>,10<I>S</I>,12<I>S</I>)-8-(carbamoyloxymethyl)-6,9-dimethoxy-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-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (8R,9R,10S,12S)-8-(carbamoyloxymethyl)-6,9-dimethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (8R,9R,10S,12S)-8-(aminocarbonyloxymethyl)-6,9-dimethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9R,10S,12S)-8-(carbamoyloxymethyl)-6,9-dimethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H21N3O7/c1-23-12-5-8(15(21)24-2)4-11-13(12)9(7-26-16(18)22)17(25-3)14-10(19-14)6-20(11)27-17/h4-5,9-10,14,19H,6-7H2,1-3H3,(H2,18,22)/t9-,10-,14-,17+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BZGCXOINBLNVLE-VVALLAICSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.13795002 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H21N3O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC2=C1C(C3(C4C(N4)CN2O3)OC)COC(=O)N)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC2=C1[C@@H]([C@@]3([C@@H]4[C@@H](N4)CN2O3)OC)COC(=O)N)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 132 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.13795002 27 4 4 0 0 0 0 0 1 -1