243725 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 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 2 2 3 3 4 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 16 16 17 18 18 19 20 20 21 22 22 22 23 23 23 24 24 25 25 26 28 28 28 29 29 29 8 12 9 17 18 19 15 26 28 27 29 8 15 16 30 18 31 10 13 32 11 33 34 12 17 14 22 23 35 15 20 19 24 21 36 37 25 21 38 39 40 41 42 43 44 45 26 46 27 47 27 48 49 50 51 52 53 1 1 1 1 1 1 2 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 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 7 8 15 16 30 1 1 8 1 7 18 31 1 1 9 2 13 10 32 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 52 53 4.734 3.2118 5.6521 2.136 2.0116 3.8149 3.868 4.734 4.2424 4.6571 3.8841 3.868 4.7491 3.002 3.002 3.852 2.986 5.644 4.75 2.092 2.084 4.2558 5.7491 2.9 4.7584 2.8833 3.8187 2 4.679 3.1286 5.4669 3.909 5.196 5.0187 5.055 5.8486 6.2557 1.5587 1.5458 3.7165 3.9499 4.7951 5.7538 6.369 5.7443 2.3692 5.2965 2.62 1.9928 1.38 4.991 5.2147 4.3669 -0.6444 -3.7242 1.904 0.8556 3.9925 5.0523 0.8556 0.3556 -3.8236 -2.8748 -2.1859 -1.1444 -4.6858 -0.6444 0.3556 1.8971 -2.7137 0.8624 2.4248 -1.1513 -2.1929 -5.5556 -4.6781 2.4177 3.5098 3.5026 4.0523 4.9925 5.5556 1.2749 -0.0751 -4.3464 -3.1815 -2.3712 -4.1465 0.2771 0.9638 -0.8351 -2.5008 -5.2498 -6.095 -5.8615 -5.2981 -4.6733 -4.0581 2.0974 3.8177 4.9996 5.6124 4.9853 5.0199 5.8677 6.0914 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 7 8 9 11 11 12 14 16 16 17 19 20 24 25 26 30 31 13 12 17 14 20 19 24 21 25 21 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 623 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-isopropyl-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-propan-2-yl-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-propan-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-propan-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-propan-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-isopropyl-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/C23H24O6/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/h5-7,9,11,16,20-21H,8,10H2,1-4H3/t16-,20-,21+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DTFARBHXORYQBF-HBGVWJBISA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.15728848 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H24O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.4 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 2021.10.14 396.15728848 29 3 3 0 0 0 0 0 1 -1