70488358 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 65 66 67 68 11 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 19 21 27 28 68 6 7 29 30 8 31 32 9 33 34 10 35 36 11 37 38 12 39 40 13 41 42 14 43 44 15 45 46 16 47 48 17 49 50 18 51 52 19 53 54 20 55 56 57 58 59 60 61 22 23 24 62 25 63 26 64 26 65 27 28 66 67 1 1 2 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 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 1 1 1 2 1 2 1 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 11.0248 7.5482 6.6822 8.4142 4.0841 3.2181 4.0841 3.2181 4.9501 2.3521 4.9501 2.3521 5.8162 1.486 5.8162 1.486 6.6822 0.62 6.6822 0.62 7.5482 6.6822 8.4142 6.6822 8.4142 7.5482 7.5482 8.4142 4.2962 4.6947 3.006 2.6075 3.872 3.4735 3.4301 3.8287 5.1622 5.5607 2.14 1.7415 4.7381 4.3396 2.5641 2.9626 6.0282 6.4267 1.274 0.8754 5.6041 5.2056 1.6981 2.0966 6.8942 7.2928 0.4079 0.0094 6.4701 6.0716 0 0.62 1.24 6.1452 8.9512 6.1452 8.9512 8.6263 9.0248 8.9512 8.965 12.62 17.12 18.12 6.62 6.12 7.62 5.12 8.12 4.62 9.12 3.62 9.62 3.12 10.62 2.12 11.12 1.62 12.12 0.62 13.62 14.12 14.12 15.12 15.12 15.62 16.62 17.12 6.0374 6.7277 6.7026 6.0123 8.2026 7.5123 4.5374 5.2277 7.5374 8.2277 5.2026 4.5123 9.7026 9.0123 3.0374 3.7277 9.0374 9.7277 3.7026 3.0123 11.2026 10.5123 1.5374 2.2277 10.5374 11.2277 2.2026 1.5123 12.7026 12.0123 0.62 0 0.62 13.81 13.81 15.43 15.43 16.5374 17.2277 18.43 8 8 8 8 8 8 21 21 22 23 24 25 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 335 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783020000000000000000000000000000000000000300000000000000000010000001A00000800000C04A098023206800006008802A05200020208002420000888014608C80C363284351A827920A4C01108A98788CCA0CE20000000000000004000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H40O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-23-18-16-22(17-19-23)24(26)21-25;/h16-19,25H,2-15,20-21H2,1H3; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YTQIFJFWCQCJJA-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.28751442 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H40NaO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)CO.[Na] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)CO.[Na] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.28751442 28 0 0 0 0 0 0 0 2 -1