70605165 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 11 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 2 2 2 3 3 4 4 5 5 6 7 8 8 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 24 24 25 25 25 27 28 28 29 30 32 32 32 13 15 14 19 16 28 26 53 23 30 31 54 31 11 12 33 34 13 35 36 14 37 38 39 40 41 42 18 20 17 18 21 23 43 22 24 21 44 45 26 46 29 27 47 26 27 30 48 29 31 49 32 50 51 52 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 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 8.1149 10.0677 4.8716 13.5979 3.128 13.5979 1.396 16.1959 15.3299 7.4677 8.3357 6.6036 9.1998 5.7357 10.9318 12.7318 12.7318 11.8379 4.0037 10.9318 11.8379 3.9998 13.5979 3.1396 2.2678 3.1319 2.2716 14.4639 14.4639 1.3998 15.3299 0.5357 7.8644 7.0674 7.939 8.736 6.207 7.004 9.5965 8.7994 6.1324 5.3354 11.8451 10.3961 11.8451 4.5356 3.142 1.7359 15.0008 0.2237 0 0.8478 3.6638 16.7329 0 3.4916 3.4716 3.5158 6.4649 6.5158 6.4582 4.0158 2.5158 3.9816 3.4849 3.4783 3.9883 3.9749 3.995 4.0158 5.0158 3.4811 3.9682 5.0366 5.5504 4.9682 5.5158 3.4649 4.9616 5.4649 3.9616 4.0158 5.0158 5.4582 3.5158 4.9549 4.4581 4.455 3.0085 3.0115 3.0018 3.0049 4.4648 4.4617 4.4514 4.4483 2.8612 5.3486 6.1704 5.2803 2.8449 3.6495 5.3258 5.4906 4.6428 4.4192 6.777 3.7058 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 15 15 16 16 17 17 19 19 20 22 23 24 25 25 28 16 28 18 20 17 18 21 23 22 24 21 26 29 27 26 27 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 687 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C20000000000000000000000000000000000000306080000000000000814000001A00000800000C04A09802320E800006008802A0D208020208002420000888014608C80D273686351E827960A5E0150BB98788ECACCE20000008000800004000001000100000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H22O8.Na/c1-14(24)17-7-5-15(11-19(17)25)29-9-3-2-4-10-30-16-6-8-18-20(26)13-22(23(27)28)31-21(18)12-16;/h5-8,11-13,25H,2-4,9-10H2,1H3,(H,27,28); InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RQDIEEHRCGOBIX-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.12123694 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H22NaO8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=C(C=C(C=C1)OCCCCCOC2=CC3=C(C=C2)C(=O)C=C(O3)C(=O)O)O.[Na] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=C(C=C(C=C1)OCCCCCOC2=CC3=C(C=C2)C(=O)C=C(O3)C(=O)O)O.[Na] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.12123694 32 0 0 0 0 0 0 0 2 -1