5281148 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 8 8 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 16 18 18 19 19 12 38 15 41 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 32 33 34 11 35 12 36 13 37 14 16 17 18 39 17 19 40 42 43 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 3 1 1 1 1 3 2 1 1 1 12 1 11 13 37 1 1 15 2 17 18 39 1 1 10 8 35 11 12 36 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 6.3301 11.5263 2.866 3.732 2.866 3.732 2 4.5981 2 4.5981 5.4641 6.3301 7.1962 8.0622 10.6603 8.9282 9.7942 10.6603 11.5263 2.654 2.2554 3.9441 4.3426 3.0781 3.4766 3.52 3.1215 1.788 1.3894 4.8101 5.2087 1.38 2 2.62 4.0611 5.4641 6.8671 6.8671 11.1972 10.1233 12.0632 12.0632 11.5263 -0.25 2.75 -2.25 -1.75 -3.25 -0.75 -3.75 -0.25 -4.75 0.75 1.25 0.75 1.25 1.75 3.25 2.25 2.75 4.25 4.75 -1.6674 -2.3577 -2.3326 -1.6423 -3.8326 -3.1423 -0.1674 -0.8577 -3.1674 -3.8577 -0.8326 -0.1423 -4.75 -5.37 -4.75 1.06 1.87 0.44 -0.56 3.56 4.56 3.06 4.44 5.37 5 5 12 15 1 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 394 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020000000200C010204200080000002000000808000000080014020001000010000080000810030080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>R</I>,8<I>S</I>,9<I>Z</I>)-heptadeca-1,9-dien-4,6-diyne-3,8-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QWCNQXNAFCBLLV-YWALDVPYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.177630004 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H24O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCC=CC(C#CC#CC(C=C)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.177630004 19 2 2 0 1 1 0 0 1 -1