10069063 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 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 7 7 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 19 20 21 21 22 22 22 23 23 24 25 25 25 27 27 27 28 28 28 10 13 13 22 18 25 18 20 27 19 26 28 26 11 12 18 14 17 12 13 29 14 30 15 31 32 16 19 33 17 20 21 34 24 23 35 36 37 38 24 26 39 40 41 42 43 44 45 46 47 48 1 1 1 1 1 1 2 1 1 2 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 11 9 12 13 29 1 1 12 9 14 11 30 2 1 13 1 11 2 15 2 1 15 13 19 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 5.7583 5.9772 2.5592 3.9951 9.6586 6.7214 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 6.6843 9.5995 9.9728 2 10.2258 10.6444 11.8404 5.3876 3.4813 4.4566 3.8473 8.0741 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 -2.394 2.0036 3.0884 -1.3606 0.9098 -0.9218 -0.3626 -0.0561 0.5987 -0.8508 -0.2214 0.7121 -2.1896 -1.8494 -0.4002 1.5317 -1.7292 1.3766 0.4042 -2.9489 2.1562 -1.5057 2.7832 -1.6858 0.1127 1.2187 0.6825 -1.1029 -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 6 6 8 8 8 8 8 8 11 12 13 15 16 16 17 20 21 23 29 30 2 19 17 20 21 24 23 24 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 674 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3C000000000000000000000016000000000000003C5880000580160000B10000001E00040000000D2CE1980632CE8310040088022CD2D8008208002522002088010E6CC81E6636C4F59B95312866E619D8E987FED9F39EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (8R,9S,10S,12S)-8-formyl-6,9-dimethoxy-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 (8R,9S,10S,12S)-8-formyl-6,9-dimethoxy-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 (8<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>S</I>)-8-formyl-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-4,11-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (8R,9S,10S,12S)-8-formyl-6,9-dimethoxy-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 (8R,9S,10S,12S)-8-methanoyl-6,9-dimethoxy-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 (8R,9S,10S,12S)-8-formyl-6,9-dimethoxy-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/C18H20N2O8/c1-24-13-6-9(16(22)25-2)5-11-14(13)10(8-21)18(27-4)15-12(7-19(11)28-18)20(15)17(23)26-3/h5-6,8,10,12,15H,7H2,1-4H3/t10-,12-,15-,18-,20?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NGLWMZHJMSQSEX-GHGGPPPMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.12196560 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H20N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC2=C1C(C3(C4C(N4C(=O)OC)CN2O3)OC)C=O)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](N4C(=O)OC)CN2O3)OC)C=O)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.12196560 28 4 4 0 0 0 0 0 1 -1