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42 2 1 22 3 30 13 45 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 54 55 56 57 58 59 60 61 62 63 64 5.4275 3.3389 8.1221 6.1435 4.5896 7.2161 6.056 10.5529 6.338 5.472 5.472 4.578 7.204 6.322 3.672 6.338 7.204 4.368 4.578 3.672 2.9097 8.114 6.1221 5.6374 8.0701 7.22 4.6907 2 2.2336 8.9742 5.5855 9.0672 9.8924 10.0429 6.2081 5.8886 2.8937 6.7366 5.9395 7.8146 7.4161 3.9038 3.0611 3.4629 8.6539 5.5852 6.4322 6.659 5.6265 6.2419 8.3801 8.607 7.7601 4.6863 4.0775 2.2575 1.436 1.7425 1.7767 1.8144 2.6904 8.6017 10.0283 10.2885 -1.7756 1.8951 -2.3172 2.0702 -2.3034 -3.838 3.838 -0.4109 -1.2688 -0.7688 0.2312 0.7659 -0.7688 -2.3103 0.252 0.7312 0.2312 1.7798 -1.3034 -0.7896 0.9528 -1.2756 -1.8945 0.9684 -0.2688 -2.838 2.809 1.3681 0.216 -0.7656 2.9557 0.23 -1.1618 0.4492 -0.1938 -3.0415 -0.0897 1.2062 1.2062 0.1236 0.8138 2.4919 -0.6835 -1.3733 -1.5804 -2.2046 -2.4314 -1.5845 0.3485 0.8307 -0.8057 0.0412 0.2682 3.429 2.9006 1.9321 1.6256 0.8041 0.6352 -0.2408 -0.2032 0.6395 -1.7667 1.0185 8 8 5 5 6 5 6 6 6 6 6 8 8 8 8 8 9 10 11 12 13 14 15 18 22 30 30 32 33 34 1 23 35 24 25 36 37 42 30 32 33 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1010 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C00000000000000000000001200000122400000346881000480000048D18000001A00000000000F54A09802320C800004408802A8D288020208002420000888014608C80D271604350E821920A5E0110A2983CAEEFCEF80000000000000008000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2R,7S,10R,13R,14R,16S,19S,20S)-19-(3-furyl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2R,7S,10R,13R,14R,16S,19S,20S)-19-(3-furanyl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,2<I>R</I>,7<I>S</I>,10<I>R</I>,13<I>R</I>,14<I>R</I>,16<I>S</I>,19<I>S</I>,20<I>S</I>)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.0<SUP>2,7</SUP>.0<SUP>2,10</SUP>.0<SUP>14,16</SUP>.0<SUP>14,20</SUP>]docosane-5,12,17-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2R,7S,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2R,7S,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2R,7S,10R,13R,14R,16S,19S,20S)-19-(3-furyl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KBDSLGBFQAGHBE-MSGMIQHVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.19406791 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H30O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 105 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.19406791 34 9 9 0 0 0 0 0 1 -1