57756003 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 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 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 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 21 21 21 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 11 55 13 56 15 57 22 23 23 7 8 28 29 9 30 31 10 32 33 13 34 35 16 36 37 12 15 38 14 39 40 18 41 17 42 43 20 44 19 45 46 21 47 48 20 49 23 50 51 52 24 53 54 25 26 27 58 59 60 61 62 63 64 65 66 67 68 69 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 1 12 15 38 1 1 13 2 9 18 41 1 1 15 3 20 11 44 2 1 18 13 49 20 52 15 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 65 66 67 68 69 14.9904 11.5263 14.1244 3.732 4.5981 8.9282 9.7942 8.0622 10.6603 7.1962 14.9904 15.8564 11.5263 16.7224 14.1244 6.3301 17.5885 12.3923 5.4641 13.2583 18.4545 2.866 4.5981 19.3205 2 2.366 3.366 9.3267 8.5297 9.3957 10.1928 7.6636 8.4607 11.0588 10.2617 7.5947 6.7976 15.5273 16.2549 15.4579 12.0632 16.3239 17.121 13.5874 5.9316 6.7287 17.987 17.1899 12.3923 5.8626 5.0656 13.2583 18.056 18.853 15.5273 12.0632 14.6613 19.6305 19.8574 19.0105 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 -1.25 -1.25 1.25 0.25 -1.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 0.25 -0.25 -0.25 0.25 -0.25 0.25 0.25 0.25 -0.25 -0.25 -0.25 -0.25 0.25 -0.75 0.616 -1.116 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.56 0.7249 0.7249 -0.56 -0.7249 -0.7249 0.56 -0.7249 -0.7249 0.7249 0.7249 0.87 0.7249 0.7249 -0.87 -0.7249 -0.7249 -1.56 -1.56 1.56 -0.2869 0.56 0.7869 -0.2131 -1.06 -1.2869 0.926 1.153 0.306 -1.426 -1.653 -0.806 6 5 6 11 13 15 1 2 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 400 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000C54A08002020800000600880020D2080000000020000008080100000801141200010002500004C00009100388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl (E,9S,12S,13S)-9,12,13-trihydroxyoctadec-10-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E,9S,12S,13S)-9,12,13-trihydroxy-10-octadecenoic acid tert-butyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>tert</I>-butyl (<I>E</I>,9<I>S</I>,12<I>S</I>,13<I>S</I>)-9,12,13-trihydroxyoctadec-10-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl (E,9S,12S,13S)-9,12,13-trihydroxyoctadec-10-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl (E,9S,12S,13S)-9,12,13-tris(oxidanyl)octadec-10-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E,9S,12S,13S)-9,12,13-trihydroxyoctadec-10-enoic acid tert-butyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H42O5/c1-5-6-10-14-19(24)20(25)17-16-18(23)13-11-8-7-9-12-15-21(26)27-22(2,3)4/h16-20,23-25H,5-15H2,1-4H3/b17-16+/t18-,19-,20-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RYXIBLULTMXKQS-PFILRCLASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.30322444 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H42O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C(C=CC(CCCCCCCC(=O)OC(C)(C)C)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)OC(C)(C)C)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 87 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.30322444 27 3 3 0 1 1 0 0 1 -1