128563 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 8 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 1 2 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 22 22 25 25 26 26 27 28 29 29 29 30 31 31 31 22 23 21 28 17 23 24 29 24 27 30 28 11 13 14 19 11 12 16 20 17 32 15 23 33 15 34 35 18 24 36 37 38 22 39 40 21 21 41 42 43 44 45 46 47 48 49 25 50 26 27 30 51 52 31 53 54 55 56 57 58 59 1 1 1 1 2 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 9 11 13 14 19 1 1 10 11 16 12 20 2 1 11 9 10 17 32 1 1 12 10 15 23 33 1 1 14 9 18 24 36 1 1 21 2 18 17 49 2 1 22 1 16 25 50 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 4.4455 7.9896 6.2237 5.3631 10.6195 9.7361 2.5033 9.7216 7.9775 6.2455 7.1115 6.2455 7.9775 8.8875 7.1115 5.3515 7.0954 8.8956 8.8435 6.2455 7.9935 4.4455 5.3515 9.7477 3.5814 2.6663 3.4807 8.8537 11.4796 2 8.8498 7.8443 6.252 8.1896 8.5881 9.4274 6.713 7.51 5.7561 4.9579 9.5056 9.1091 8.5335 9.3805 9.1535 6.8655 6.2455 5.6255 7.4548 3.9079 2.535 3.943 11.1635 12.013 11.7958 1.3832 9.4698 8.8475 8.2299 -2.0398 2.0503 1.0125 -3.5536 -0.5322 -2.0221 0.7118 2.0569 -1.019 -1.019 -0.519 -2.019 -2.019 -0.5121 -2.519 -0.4843 0.5225 0.5295 -1.519 -0.019 1.0503 -0.9982 -2.5537 -1.0221 -0.4948 -0.8981 0.5001 2.5536 -1.0422 -0.1523 3.5536 -0.0883 -2.869 -2.6016 -1.9113 -0.2073 -2.9939 -2.9939 -0.0145 -0.0053 0.4187 1.1115 -2.0559 -1.829 -0.9821 -0.019 0.601 -0.019 1.3572 -1.3071 -1.504 0.9132 -1.5755 -1.3583 -0.5088 -0.2148 3.556 4.1736 3.5512 8 8 5 5 6 6 5 5 6 8 8 8 7 7 9 10 11 12 14 21 22 25 25 26 27 30 19 20 32 33 24 2 25 26 27 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 792 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C00000000000000000000000000000120000000346080000000000000D18000001A00000000000F14A09802320C800004408802A8D288020208002420000888014608C80C271604350E821920A5E011082983CACEF0EF8000000000000000C000060000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(3-furyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(3-furanyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f][2]benzopyran-7-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2<I>S</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,7<I>R</I>,9<I>S</I>,10<I>a</I><I>S</I>,10<I>b</I><I>R</I>)-9-acetyloxy-2-(furan-3-yl)-6<I>a</I>,10<I>b</I>-dimethyl-4,10-dioxo-2,4<I>a</I>,5,6,7,8,9,10<I>a</I>-octahydro-1<I>H</I>-benzo[f]isochromene-7-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-bis(oxidanylidene)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(3-furyl)-4,10-diketo-6a,10b-dimethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benz[f]isochromene-7-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OBSYBRPAKCASQB-AGQYDFLVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.17841785 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H28O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC1CC(C2(CCC3C(=O)OC(CC3(C2C1=O)C)C4=COC=C4)C)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)O[C@H]1C[C@H]([C@@]2(CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]2C1=O)C)C4=COC=C4)C)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.17841785 31 7 7 0 0 0 0 0 1 -1