5280890 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 8 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 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 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 12 8 37 12 40 16 54 26 60 26 8 9 11 27 10 28 13 29 12 30 31 14 32 33 34 15 35 18 36 16 38 17 39 19 41 42 20 43 21 44 45 22 46 47 23 48 49 24 50 51 25 52 53 26 55 56 57 58 59 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 2 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 7 8 9 11 27 1 1 8 2 10 7 28 2 1 9 1 7 13 29 1 1 12 1 10 3 34 2 1 16 4 17 15 39 2 1 13 9 35 15 38 16 2 1 14 11 36 18 20 43 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 9.4651 9.4651 11.1972 6.001 2.5369 3.403 8.5991 9.4651 8.5991 10.3312 7.7331 10.3312 7.7331 7.7331 7.7331 6.8671 6.8671 6.8671 6.001 6.001 6.001 5.135 5.135 4.269 5.135 3.403 8.5991 10.0021 8.5991 10.5432 10.9417 7.521 7.1225 10.3312 7.1962 8.27 10.0021 8.27 6.3301 11.7341 7.4776 7.0791 6.8671 5.3905 5.789 6.3996 5.6025 6.6116 6.2131 4.7365 5.5335 4.5244 4.923 5.4641 4.6675 3.8705 5.755 5.135 4.515 2 -0.5 -3.5 -0.5 0.5 -3.5 -5 -2 -2.5 -1 -2 -2.5 -1 -0.5 -3.5 0.5 1 2 -4 2.5 -3.5 3.5 -4 4 -3.5 5 -4 -2.62 -2.81 -0.38 -2.5826 -1.8923 -1.9174 -2.6077 -0.38 -0.81 -3.81 -3.81 0.81 1.31 -0.81 1.8923 2.5826 -4.62 2.6077 1.9174 -3.025 -3.025 3.3923 4.0826 -4.475 -4.475 4.1077 3.4174 0.81 -3.025 -3.025 5 5.62 5 -3.81 6 6 5 6 5 7 8 9 12 16 11 2 13 3 4 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 448 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000240000000000000000000000001A00000800000D14B08003020800000600880020D208000000002000000808010000081014120021000250000580000C300388E0040E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(2R,3S,4S,6S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]tetrahydropyran-3-yl]hept-5-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(2R,3S,4S,6S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxanyl]-5-heptenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-7-[(2<I>R</I>,3<I>S</I>,4<I>S</I>,6<I>S</I>)-4,6-dihydroxy-2-[(<I>E</I>,3<I>S</I>)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(2R,3S,4S,6S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(2R,3S,4S,6S)-4,6-bis(oxidanyl)-2-[(E,3S)-3-oxidanyloct-1-enyl]oxan-3-yl]hept-5-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(2R,3S,4S,6S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]tetrahydropyran-3-yl]hept-5-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XNRNNGPBEPRNAR-VTCRGFIFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.23553880 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H34O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](C[C@H](O1)O)O)C/C=C\CCCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.23553880 26 5 5 0 2 2 0 0 1 -1