6758 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 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 2 2 3 3 4 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 15 16 16 17 18 19 19 20 20 21 22 22 23 23 24 26 26 26 27 27 28 28 28 29 29 29 8 9 12 18 16 17 11 24 28 25 29 8 10 11 30 12 31 13 14 18 20 14 32 33 15 17 19 16 34 35 22 36 21 23 21 37 24 38 39 26 27 25 40 25 41 42 43 44 45 46 47 48 49 50 51 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 7 8 11 10 30 2 1 8 1 7 12 31 1 1 16 3 22 15 36 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 49 50 51 4.734 5.6521 3.2118 2.136 2.0116 3.8149 3.868 4.734 3.868 3.852 3.002 5.644 3.8841 3.002 4.6571 4.2424 2.986 4.75 2.092 2.9 2.084 4.7491 4.7584 2.8833 3.8187 4.2558 5.7491 2 4.679 3.1286 5.4669 5.8486 6.2557 5.196 5.0187 3.909 1.5587 2.3692 1.5458 5.2965 3.7165 3.9499 4.7951 6.0632 6.0549 2.62 1.9928 1.38 4.991 5.2147 4.3669 -0.6444 1.904 -3.7242 0.8556 3.9925 5.0523 0.8556 0.3556 -1.1444 1.8971 0.3556 0.8624 -2.1859 -0.6444 -2.8748 -3.8236 -2.7137 2.4248 -1.1513 2.4177 -2.1929 -4.6858 3.5098 3.5026 4.0523 -5.5556 -4.6781 4.9925 5.5556 1.2749 -0.0751 0.2771 0.9638 -3.1815 -2.3712 -4.3464 -0.8351 2.0974 -2.5008 3.8177 -5.2498 -6.095 -5.8615 -5.2126 -4.1388 4.9996 5.6124 4.9853 5.0199 5.8677 6.0914 6 6 8 8 8 8 8 8 6 8 8 8 8 8 8 7 8 9 9 10 10 13 14 16 17 18 19 20 23 24 30 31 13 14 18 20 17 19 22 21 23 21 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 664 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000120000000346881000000000048914000001A00000000000D14A098023206800004008802A05200000208002420000888010688C80D273684351A823962A5E0150AA987CAECFCCEA1000308000840004200061000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,6R,13S)-6-isopropenyl-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,6R,13S)-16,17-dimethoxy-6-(1-methylethenyl)-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]heneicosa-3(11),4(8),9,14,16,18-hexaen-12-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,6<I>R</I>,13<I>S</I>)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.0<SUP>3,11</SUP>.0<SUP>4,8</SUP>.0<SUP>14,19</SUP>]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,6R,13S)-6-isopropenyl-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]heneicosa-3(11),4(8),9,14,16,18-hexaen-12-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JUVIOZPCNVVQFO-HBGVWJBISA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 394.14163842 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H22O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 394.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 394.14163842 29 3 3 0 0 0 0 0 1 -1