70583116 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 69 70 71 72 73 74 75 76 16 11 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 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 1 1 1 2 2 1 1 1 3 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 19 20 20 20 21 21 22 22 22 23 23 24 24 25 25 26 26 26 27 27 28 28 29 30 30 31 32 3 4 31 76 6 7 33 34 8 35 36 9 37 38 10 39 40 11 41 42 12 43 44 13 45 46 14 47 48 15 49 50 16 51 52 17 53 54 18 55 56 19 57 58 20 59 60 21 61 62 22 63 64 23 24 26 65 66 25 27 28 67 29 30 68 69 70 31 71 29 72 73 32 74 32 75 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 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 69 70 71 72 73 74 75 76 3.9192 0 3.0532 3.9192 10.8057 10.7942 9.9456 11.6544 9.9571 11.6428 9.0969 12.503 9.1085 12.4914 8.2483 13.3516 8.2599 13.34 7.3997 14.2002 7.4112 14.1887 6.5173 8.3173 6.5173 15.0488 5.6513 8.3173 7.4112 5.6513 4.7852 4.7852 11.415 11.0245 10.1849 10.5754 9.3362 9.7268 12.2636 11.8731 10.5664 10.1759 11.0335 11.424 8.4876 8.8782 13.1123 12.7218 9.7178 9.3273 11.8821 12.2726 7.639 8.0295 13.9609 13.5704 8.8692 8.4786 12.7307 13.1213 6.7904 7.1809 14.8095 14.419 13.5794 13.9699 8.853 14.7327 15.5822 15.365 5.6513 8.853 7.4041 5.6513 4.2483 2.5163 14.1572 8.1543 14.6572 13.1572 8.0829 7.083 8.5929 6.573 9.5928 5.573 10.1028 5.0631 11.1027 4.0631 11.6127 3.5531 12.6126 2.5532 13.1226 2.0432 14.1225 1.0433 14.6572 14.6364 15.6572 0.5333 14.1572 15.678 16.1919 16.1572 14.6572 15.6572 7.9682 8.663 7.1977 6.5028 8.7076 8.0128 6.4583 7.1531 9.4781 10.1729 5.6878 4.9929 10.2175 9.5227 4.9483 5.6432 10.988 11.6828 4.1778 3.483 11.7274 11.0326 3.4384 4.1333 12.4979 13.1927 2.6679 1.9731 13.2373 12.5425 1.9285 2.6234 1.158 0.4632 14.3243 0 0.2171 1.0666 13.5372 15.9901 16.8118 16.7772 15.9672 14.3472 8 8 8 8 8 8 8 8 8 8 8 21 21 23 23 24 25 25 27 28 30 31 23 24 25 27 28 29 30 31 29 32 32 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 452 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783020400000000000000000000000000000000000306000000000000000C15000001804000800000C008058003201C00000828002204200604200402000000888180000880820228011108020002080000888070080C00E90000280001000002000050000200000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H44O2S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-20-18-21-26-22-23-27(31(29)30)24-28(25)26;/h18,20-24H,2-17,19H2,1H3,(H,29,30); InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WWGJHYISXKBYHV-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.29597110 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H44NaO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCCC1=CC=CC2=C1C=C(C=C2)S(=O)O.[Na] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCCC1=CC=CC2=C1C=C(C=C2)S(=O)O.[Na] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 56.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.29597110 32 0 0 0 0 0 0 0 2 -1