6857724 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 52 53 54 55 56 57 58 59 8 8 8 8 8 8 8 7 6 6 6 6 6 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 1 1 1 1 1 2 3 4 4 5 5 6 6 7 8 8 8 9 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 21 21 21 22 22 22 23 24 24 24 26 26 27 28 29 29 30 30 31 12 13 20 25 27 57 28 58 32 59 32 25 26 54 10 14 15 18 13 17 33 12 14 16 34 15 19 16 35 36 37 38 39 40 41 20 21 22 23 42 43 44 45 23 24 46 47 48 49 50 51 25 52 53 27 28 29 30 31 32 31 55 56 1 1 2 2 1 1 1 1 1 1 2 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 9 10 14 15 18 1 1 10 9 13 17 33 1 1 11 12 14 16 34 1 1 12 1 15 11 19 2 1 13 1 16 10 35 2 1 17 10 20 21 22 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 52 53 54 55 56 57 58 59 3.4447 7.7926 9.9265 10.9265 10.9265 13.9265 12.4265 9.9265 5.1945 6.0605 3.6118 4.1118 2.5369 4.2809 5.09 2.64 6.9265 5.1945 4.6118 6.9265 7.9265 7.4265 6.0605 8.4265 9.4265 10.9265 11.4265 11.4265 12.4265 12.4265 12.9265 12.9265 6.0605 3.1858 1.8008 4.5909 3.7794 5.1548 5.71 2.5739 2.02 4.6575 4.0749 4.9218 5.1487 8.5091 7.8189 6.8896 7.7365 7.9635 6.0605 7.8439 8.5342 9.6165 12.7365 13.5465 11.2365 11.2365 14.2365 -0.5244 2.9151 1.4151 -2.049 1.4151 -2.049 -2.9151 -0.317 1.4151 0.9151 1.0787 0.2126 -0.1193 1.8218 0.4205 0.8695 1.4151 2.4151 -0.6534 2.4151 1.4151 0.549 2.9151 0.549 0.549 -0.317 -1.183 0.549 -1.183 0.549 -0.317 -2.049 0.0651 1.8142 -0.5443 2.3587 2.1862 -0.1961 0.4205 1.4859 0.8686 2.7251 -0.9634 -1.1903 -0.3434 1.6271 2.0256 0.239 0.0121 0.859 3.5351 0.337 -0.0615 -0.8539 1.086 -0.317 -2.586 1.952 -2.586 5 5 5 5 6 6 8 8 8 8 8 8 9 10 11 12 13 17 26 26 27 28 29 30 18 33 34 19 35 22 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 888 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38000000000000000000000000000001A2000000346081000000000000810000001E00100800000F5CA1980232CE82C006008802A5D25800820000252000088801074CC80A2736D2949386714865F415D8D987BEEFF4EFA000004800081000C00006900030200180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxy-benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-1-oxopropyl]amino]-2,4-dihydroxybenzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-[(1<I>S</I>,5<I>S</I>,6<I>R</I>,7<I>S</I>,9<I>S</I>,10<I>S</I>)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1<SUP>7,10</SUP>.0<SUP>1,6</SUP>]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxidanylidene-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-bis(oxidanyl)benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,4-dihydroxy-3-[3-[(1S,5S,6R,7S,9S,10S)-4-keto-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CSOMAHTTWTVBFL-OFBLZTNGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.17875220 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H27NO7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC12CC34CC1CC(C3C(C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O)O2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O)O2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 133 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.17875220 32 6 6 0 0 0 0 0 1 -1