70171726 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 8 8 8 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 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 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 11 12 12 14 9 44 10 47 13 70 24 8 24 41 9 12 34 10 35 11 36 13 37 38 39 40 15 42 43 16 45 46 17 48 49 18 50 51 19 52 53 20 54 55 21 56 57 22 58 59 23 60 61 25 62 63 30 26 64 65 27 66 67 28 68 69 29 71 72 31 73 74 75 76 77 32 78 79 33 80 81 82 83 84 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 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 1 1 1 1 1 1 8 7 9 12 34 1 1 9 3 10 8 35 2 1 10 4 9 11 36 1 1 11 1 10 13 37 1 1 12 1 8 2 38 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 4.269 6.001 4.269 2.5369 2.5369 6.8671 6.001 5.135 4.269 3.403 3.403 5.135 2.5369 6.001 6.8671 6.8671 7.7331 7.7331 8.5991 8.5991 9.4651 9.4651 10.3312 6.8671 10.3312 11.1972 11.1972 12.0632 12.0632 7.7331 12.9292 12.9292 13.7953 5.672 4.8059 3.403 3.403 5.135 1.9264 2.3249 6.001 5.789 5.3905 3.732 7.0791 7.4776 2 6.655 6.2565 7.9451 8.3437 7.521 7.1225 8.8112 9.2097 8.3871 7.9885 9.6772 10.0757 9.2531 8.8546 10.5432 10.9417 10.1191 9.7206 11.4092 11.8078 10.9851 10.5866 2 12.2753 12.6738 11.8512 11.4526 7.4231 8.27 8.0431 13.1413 13.5398 12.7172 12.3187 14.1053 14.3322 13.4853 -5.095 -5.095 -8.095 -7.095 -4.095 -5.595 -7.095 -6.595 -7.095 -6.595 -5.595 -5.595 -5.095 -4.095 -3.595 -2.595 -2.095 -1.095 -0.595 0.405 0.905 1.905 2.405 -6.595 3.405 3.905 4.905 5.405 6.405 -7.095 6.905 7.905 8.405 -6.285 -7.405 -7.215 -4.975 -4.975 -4.9873 -5.6776 -7.715 -3.5124 -4.2027 -8.405 -4.1776 -3.4873 -6.785 -2.0124 -2.7027 -2.6776 -1.9873 -0.5124 -1.2027 -1.1776 -0.4873 0.9876 0.2973 0.3224 1.0127 2.4876 1.7973 1.8224 2.5127 3.9876 3.2973 3.3224 4.0127 5.4876 4.7973 -3.785 4.8224 5.5127 6.9876 6.2973 -7.6319 -7.405 -6.5581 6.3224 7.0127 8.4876 7.7973 7.8681 8.715 8.9419 5 5 6 5 6 8 9 10 11 12 7 3 4 13 2 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 478 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 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A3800000000000000000000000000000000000000240000000000000000000000001E0010080000083CF18007020802C00600080001101000000000000000000080080000131002008000274000071600970001F0F0AF0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxy-tetrahydropyran-3-yl]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxy-3-oxanyl]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2S,3S,4R,5S,6R)-6-(hydroxymethyl)-2-octadecoxy-4,5-bis(oxidanyl)oxan-3-yl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-methylol-2-stearyloxy-tetrahydropyran-3-yl]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H51NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32-26-23(27-21(2)29)25(31)24(30)22(20-28)33-26/h22-26,28,30-31H,3-20H2,1-2H3,(H,27,29)/t22-,23+,24-,25-,26+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MEUSNGMLZAMARN-OAQXCZEZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.37163835 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H51NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)NC(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCCO[C@@H]1[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 2019.06.18 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.37163835 33 5 5 0 0 0 0 0 1 -1