10386607 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 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 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 20 20 21 22 22 22 23 23 24 25 25 25 27 27 27 28 28 28 29 29 29 10 13 13 22 16 25 16 19 27 21 28 26 29 26 11 12 16 14 17 12 13 30 14 31 15 32 33 18 19 18 20 21 34 23 35 24 36 37 38 24 26 39 40 41 42 43 44 45 46 47 48 49 50 51 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 9 12 13 30 1 1 12 9 14 11 31 2 1 13 1 2 11 15 3 1 15 13 18 19 5 34 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 5.7583 5.9772 2.5592 3.9951 6.7214 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 6.7737 10.6444 11.8404 5.3876 3.4813 4.4566 3.8473 8.1125 8.3406 6.2459 7.1228 7.1228 10.5848 1.486 1.6533 2.514 6.1546 6.8062 7.3929 10.5404 11.2556 10.7485 12.3238 12.2288 11.3571 2.0446 -0.8699 -1.9677 -2.9363 -2.2419 -1.1858 2.1557 3.2405 -1.2084 1.0619 -0.7697 -0.2105 0.096 0.7508 -0.6986 -2.0375 0.8643 -0.0693 -1.6973 1.6838 -0.2481 -1.577 1.5288 0.5563 -2.7968 2.3083 -3.2405 -1.3536 2.9353 -1.5336 0.2649 1.3708 0.8346 -1.9787 2.26 -2.0154 -2.0154 -1.1386 0.457 -2.4501 -3.3108 -3.1435 -3.273 -3.8597 -3.2081 -1.9648 -1.4577 -0.7424 2.547 3.4186 3.3236 6 6 3 8 8 8 8 8 8 11 12 13 17 17 18 20 21 23 30 31 2 18 20 21 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 714 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3C000000000000000000000016000000000000003C5880000580160000B10000001E00040000000C2CE1980632CE83100400880224D258008208002522002088010E6CC81E6632C4F59B95312866C619D8E987FED8F38E40000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl (8Z,10S,12S)-6,9-dimethoxy-8-(methoxymethylene)-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 (8Z,10S,12S)-6,9-dimethoxy-8-(methoxymethylidene)-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 (8<I>Z</I>,10<I>S</I>,12<I>S</I>)-6,9-dimethoxy-8-(methoxymethylidene)-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 (8Z,10S,12S)-6,9-dimethoxy-8-(methoxymethylidene)-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 (8Z,10S,12S)-6,9-dimethoxy-8-(methoxymethylidene)-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 (8Z,10S,12S)-6,9-dimethoxy-8-(methoxymethylene)-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/C19H22N2O8/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/h6-7,9,13,16H,8H2,1-5H3/b11-9-/t13-,16-,19?,21?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WTXTXCRTEVQTHU-BLDCQKHKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 406.13761566 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H22N2O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 406.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC=C1C2=C(C=C(C=C2OC)C(=O)OC)N3CC4C(C1(O3)OC)N4C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CO/C=C\1/C2=C(C=C(C=C2OC)C(=O)OC)N3C[C@H]4[C@@H](C1(O3)OC)N4C(=O)OC 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 2021.10.14 406.13761566 29 3 2 1 1 1 0 0 1 -1