11036602 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 4 5 6 6 7 7 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 20 21 21 22 22 22 23 23 24 25 25 25 27 27 27 28 28 28 14 16 10 12 12 22 19 25 19 20 27 26 28 26 11 13 19 15 18 12 13 29 14 15 30 16 17 31 32 33 34 18 20 21 23 24 35 36 37 38 24 39 26 40 41 42 43 44 45 46 47 48 1 1 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 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 9 13 12 29 2 1 12 2 3 11 14 1 1 13 9 15 11 30 2 1 14 1 12 16 17 3 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 6.1634 7.3762 7.5951 11.6765 10.3305 4.5327 2.6919 3.9424 10.0595 8.1128 9.1256 7.854 9.9028 6.6329 9.5444 7.1628 5.8039 6.0795 10.6889 4.7972 5.3676 8.0178 4.0679 4.355 12.3059 3.6631 3.5653 2 8.6878 10.5634 10.1522 9.5254 7.2918 7.7377 5.5454 7.4558 8.2798 8.5797 3.4669 11.824 12.696 12.7877 3.4083 2.9655 3.7222 2.4476 1.571 1.5523 -1.7431 1.954 -0.9604 -1.7686 -2.8586 -1.5329 1.6603 2.8586 -1.1479 0.9714 -0.7892 0.0055 -0.1598 -0.8602 0.7737 -1.7082 -0.301 0.6603 -1.9251 -0.5685 1.4206 -1.8668 0.1752 1.1764 -2.5458 1.8984 -1.786 2.3823 -1.5177 0.3751 0.8961 1.3935 -2.3147 -1.476 2.0146 -2.1288 -2.4287 -1.6047 0.0229 -2.936 -3.0276 -2.1556 -1.1862 -1.943 -2.3858 2.8112 2.8299 1.9533 5 6 5 3 8 8 8 8 8 8 11 12 13 14 17 17 18 20 21 23 29 3 30 16 18 20 21 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 705 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3C000000000000000000000016240000000000003C5880000580160000B10000001E00040000000C6CE1980632CE83100400880224D258008208002522002088010E6CC81F6732C4F59B95312867C619DAE987FED8F38EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (9S,10S,12S)-6,9-dimethoxyspiro[14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-8,2'-oxirane]-4,11-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9S,10S,12S)-6,9-dimethoxyspiro[14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-8,2'-oxirane]-4,11-dicarboxylic acid dimethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (9<I>S</I>,10<I>S</I>,12<I>S</I>)-6,9-dimethoxyspiro[14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-triene-8,2&apos;-oxirane]-4,11-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (9S,10S,12S)-6,9-dimethoxyspiro[14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-8,2'-oxirane]-4,11-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (9S,10S,12S)-6,9-dimethoxyspiro[14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-8,2'-oxirane]-4,11-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9S,10S,12S)-6,9-dimethoxyspiro[14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-8,2'-oxirane]-4,11-dicarboxylic acid dimethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H20N2O8/c1-23-12-6-9(15(21)24-2)5-10-13(12)17(8-27-17)18(26-4)14-11(7-19(10)28-18)20(14)16(22)25-3/h5-6,11,14H,7-8H2,1-4H3/t11-,14-,17?,18-,20?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZYTUMGACMIKWAM-ZICUWGQMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.4 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=C1C3(CO3)C4(C5C(N5C(=O)OC)CN2O4)OC)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC2=C1C3(CO3)[C@@]4([C@@H]5[C@@H](N5C(=O)OC)CN2O4)OC)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 99.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.12196560 28 4 3 1 0 0 0 0 1 -1