69943541 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 8 8 8 8 8 7 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 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 11 9 37 10 40 14 45 17 7 17 32 8 9 23 12 24 10 25 11 26 14 27 13 28 29 15 30 31 33 34 16 35 36 18 38 39 20 19 41 42 21 43 44 46 47 48 22 49 50 51 52 53 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 1 1 1 1 1 1 1 1 1 7 6 8 9 23 1 1 8 1 7 12 24 3 1 9 2 10 7 25 2 1 10 3 11 9 26 2 1 11 1 10 14 27 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 5.135 2.5369 2.5369 5.135 6.001 4.269 4.269 5.135 3.403 3.403 4.269 6.001 6.8671 4.269 7.7331 8.5991 5.135 9.4651 10.3312 5.135 11.1972 12.0632 4.8059 5.672 3.403 2.866 4.8059 6.3996 5.6025 6.4685 7.2656 3.732 3.6584 4.0569 8.1316 7.3346 2 8.2006 8.9976 2.5369 9.8637 9.0666 9.9326 10.7297 5.135 5.755 5.135 4.515 11.5957 10.7987 11.7532 12.6002 12.3732 -0.69 0.81 -1.19 -2.69 1.81 1.81 0.81 0.31 0.31 -0.69 -1.19 0.81 0.31 -2.19 0.81 0.31 2.31 0.81 0.31 3.31 0.81 0.31 1.12 -0 0.93 -0.38 -1.5 1.285 1.285 -0.1649 -0.1649 2.12 -2.0823 -2.7726 1.285 1.285 0.5 -0.1649 -0.1649 -1.81 1.285 1.285 -0.1649 -0.1649 -3.31 3.31 3.93 3.31 1.285 1.285 -0.2269 0 0.8469 5 3 6 6 6 7 8 9 10 11 6 12 2 3 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 326 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3800000000000000000000000000000000000000240000000000000000000000001E0010080000083CE18006020002C00600080001101000000000000000000080080000031002008000074000071600930001F0D0A30000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octyl-tetrahydropyran-3-yl]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octyl-3-oxanyl]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[(3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-4,5-dihydroxy-6-(hydroxymethyl)-2-octyloxan-3-yl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octyloxan-3-yl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3R,4R,5R,6R)-6-(hydroxymethyl)-2-octyl-4,5-bis(oxidanyl)oxan-3-yl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-methylol-2-octyl-tetrahydropyran-3-yl]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H31NO5/c1-3-4-5-6-7-8-9-12-14(17-11(2)19)16(21)15(20)13(10-18)22-12/h12-16,18,20-21H,3-10H2,1-2H3,(H,17,19)/t12?,13-,14+,15+,16-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BZMWWYGQKVIOJL-WGXCOWCCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 317.22022309 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H31NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 317.42 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC1C(C(C(C(O1)CO)O)O)NC(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 99 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 317.22022309 22 5 4 1 0 0 0 0 1 -1