11440685 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 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 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 3 4 5 5 6 7 7 8 8 8 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 21 21 24 24 25 25 26 27 27 27 28 21 22 16 20 48 22 23 27 23 26 28 10 12 13 18 10 11 15 19 16 29 14 22 30 14 31 32 17 23 33 34 35 21 36 37 20 20 38 39 40 41 42 43 44 45 46 24 47 25 26 28 49 50 51 52 53 54 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 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 8 10 12 13 18 1 1 9 10 15 11 19 2 1 10 8 9 16 29 1 1 11 9 14 22 30 1 1 13 8 17 23 33 1 1 20 3 17 16 46 2 1 21 1 15 24 47 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 4.4455 6.2237 7.9896 5.3631 10.6195 9.7361 2.5033 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 11.4796 2 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 8.5254 2.535 3.943 11.1635 12.013 11.7958 1.3832 -1.4442 1.6081 2.6459 -2.958 0.0635 -1.4264 1.3074 -0.4234 -0.4234 0.0766 -1.4234 -1.4234 0.0835 -1.9234 0.1113 1.1181 1.1251 -0.9234 0.5766 1.6459 -0.4025 -1.958 -0.4265 0.1008 -0.3024 1.0957 -0.4465 0.4433 0.5073 -2.2733 -2.006 -1.3157 0.3883 -2.3983 -2.3983 0.5811 0.5903 1.0143 1.7071 -1.4603 -1.2334 -0.3864 0.5766 1.1966 0.5766 1.9528 -0.7115 2.958 -0.9084 1.5088 -0.9798 -0.7627 0.0868 0.3809 8 8 5 5 6 6 5 5 6 8 8 8 7 7 8 9 10 11 13 20 21 24 24 25 26 28 18 19 29 30 23 3 24 25 26 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 690 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000120000000346080000000000000D18000001A00000800000F14A09802320C800006408802A8D288020208002420000888014608C80C371604350A825920A5E011082983CACEF0EF8000000000000000C000060000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(3-furyl)-9-hydroxy-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)-2-(3-furanyl)-9-hydroxy-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>)-2-(furan-3-yl)-9-hydroxy-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)-2-(furan-3-yl)-9-hydroxy-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)-2-(furan-3-yl)-6a,10b-dimethyl-9-oxidanyl-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)-2-(3-furyl)-9-hydroxy-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/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17-,20-,21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BLTMVAIOAAGYAR-CEFSSPBYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.16785316 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H26O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC12CCC3C(=O)OC(CC3(C1C(=O)C(CC2C(=O)OC)O)C)C4=COC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]1C(=O)[C@H](C[C@H]2C(=O)OC)O)C)C4=COC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 103 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.16785316 28 7 7 0 0 0 0 0 1 10