70605421 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 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 25 25 25 27 28 28 29 30 32 32 32 12 15 12 16 18 28 26 53 24 30 31 54 31 11 12 33 34 13 35 36 37 14 38 39 40 41 42 17 20 22 23 18 43 19 21 24 21 44 45 26 46 27 47 29 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 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 12 2 3 10 37 3 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 6.115 6.0679 4.3359 9.598 0.8718 9.598 0 12.1961 11.3301 5.1961 4.3282 5.2 4.3243 5.1884 6.932 3.4679 7.8381 8.732 8.732 6.932 7.8381 2.6038 3.4641 9.598 1.732 1.7359 2.5961 10.4641 10.4641 0.8641 11.3301 0.8602 5.8071 5.4059 3.7172 4.1184 5.2024 4.11 3.7142 5.5005 5.7241 4.8763 7.8452 6.3963 7.8452 2.6062 3.9998 2.5937 11.001 1.4802 0.8578 0.2402 0.8742 12.7331 0 3.4916 3.4849 3.5158 3.4716 6.5158 4.9682 4.0158 2.5158 4.9883 5.4849 3.9883 6.4849 6.9883 3.995 3.9816 3.4811 4.0158 5.0158 5.0366 5.5504 3.4783 4.9816 5.5158 4.9749 3.9749 5.4782 4.0158 5.0158 5.4716 3.5158 6.4716 4.883 5.5717 5.5902 4.9015 3.3683 7.0667 6.3749 6.4525 7.3003 7.524 2.8612 5.3486 6.1704 2.8583 5.2937 6.0982 5.3258 6.474 7.0916 6.4692 2.8516 3.7058 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 12 15 15 16 16 17 18 19 19 20 22 23 24 25 25 28 18 28 10 17 20 22 23 18 19 21 24 21 26 27 29 26 27 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 702 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C20000000000000000000000000000000000000306080000000000000814000001A00000800000C04B09803320E800006008802A0D208020208002420000888014608C81D273686351EA27960A5E0150FB98788ECACCE20000008000800004000001000100000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H22O8.Na/c1-3-4-5-22(29-14-6-8-16(13(2)24)18(25)10-14)30-15-7-9-17-19(26)12-21(23(27)28)31-20(17)11-15;/h6-12,22,25H,3-5H2,1-2H3,(H,27,28); InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RDRKLVFUASSDND-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 CCCCC(OC1=CC(=C(C=C1)C(=O)C)O)OC2=CC3=C(C=C2)C(=O)C=C(O3)C(=O)O.[Na] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(OC1=CC(=C(C=C1)C(=O)C)O)OC2=CC3=C(C=C2)C(=O)C=C(O3)C(=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 1 0 1 0 0 0 0 2 -1