6852392 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 8 8 8 7 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 2 2 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 17 18 18 19 19 20 20 21 22 22 23 24 24 24 25 25 26 6 44 11 60 18 61 10 19 6 7 27 28 8 29 9 30 31 10 32 33 11 34 35 16 38 39 13 14 36 37 15 40 41 20 42 43 24 45 46 22 47 18 21 48 49 25 50 23 26 21 51 52 23 53 54 55 56 57 26 58 59 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 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 6 1 8 5 29 2 1 18 3 17 25 50 1 1 20 14 51 21 17 52 1 1 25 18 58 26 59 19 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 12.3923 16.7224 6.3301 9.7942 13.2583 12.3923 14.1244 11.5263 14.9904 10.6603 15.8564 2.866 2.866 3.732 2 10.6603 5.4641 6.3301 8.9282 3.732 4.5981 9.7942 8.9282 2 7.1962 8.0622 12.8598 13.6569 11.8554 14.5229 13.7258 11.1278 11.9248 14.5919 15.3889 2.2554 2.654 16.2549 15.4579 3.4766 3.0781 4.3426 3.9441 12.9292 1.3894 1.788 11.1972 5.8626 5.0656 6.8671 3.1951 4.5981 9.7942 8.3913 2.62 2 1.38 7.1962 8.0622 17.2594 5.7932 -0.095 -1.595 -2.595 -1.595 -1.595 -1.095 -1.095 -1.595 -1.595 -1.095 -1.095 0.405 1.405 -0.095 1.905 -0.095 -1.095 -1.595 -1.095 -1.095 -1.595 0.405 -0.095 2.905 -1.095 -1.595 -2.07 -2.07 -0.785 -0.6201 -0.6201 -2.07 -2.07 -2.07 -2.07 0.5127 -0.1776 -0.6201 -0.6201 1.2973 1.9876 -0.2027 0.4876 0.215 2.0127 1.3224 0.215 -0.6201 -0.6201 -1.905 -1.405 -2.215 1.025 0.215 2.905 3.525 2.905 -0.475 -2.215 -1.285 -2.905 8 8 6 8 8 5 8 8 4 4 6 10 16 18 19 22 10 19 1 16 22 3 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 384 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A30000000000000000000000000000000000000002C0000000000000000018000001E0000080000081CA19602328092081200A001246244008280202102200898203064980834E2C0919184700866C001C8D80790E0A40000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5R)-6-[6-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-2-pyridyl]hexane-1,5-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5R)-6-[6-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-2-pyridinyl]hexane-1,5-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>R</I>)-6-[6-[(1<I>E</I>,3<I>S</I>,5<I>Z</I>)-3-hydroxyundeca-1,5-dienyl]pyridin-2-yl]hexane-1,5-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5R)-6-[6-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]pyridin-2-yl]hexane-1,5-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5R)-6-[6-[(1E,3S,5Z)-3-oxidanylundeca-1,5-dienyl]pyridin-2-yl]hexane-1,5-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5R)-6-[6-[(1E,3S,5Z)-3-hydroxyundeca-1,5-dienyl]-2-pyridyl]hexane-1,5-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-13-21(25)16-15-19-11-10-12-20(23-19)18-22(26)14-8-9-17-24/h6-7,10-12,15-16,21-22,24-26H,2-5,8-9,13-14,17-18H2,1H3/b7-6-,16-15+/t21-,22+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JNBOAUIJLDEICX-DWJNXXKWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.26169398 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H35NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC(C=CC1=CC=CC(=N1)CC(CCCCO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C\C[C@@H](/C=C/C1=CC=CC(=N1)C[C@@H](CCCCO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.26169398 26 2 2 0 2 2 0 0 1 -1