119626 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 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 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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 15 15 16 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 10 11 11 13 7 62 8 63 9 64 12 71 8 9 31 10 32 11 33 12 34 35 36 37 14 38 39 18 44 45 16 19 40 41 17 42 43 18 48 49 50 51 20 46 47 21 52 53 22 54 55 23 56 57 24 58 59 25 60 61 26 65 66 27 67 68 28 69 70 29 72 73 30 74 75 76 77 78 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 1 1 1 1 1 7 3 8 9 31 1 1 8 4 7 10 32 1 1 9 5 11 7 33 2 1 10 1 8 12 34 1 1 11 1 2 9 35 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 4.269 6.001 4.269 2.5369 6.001 2.5369 4.269 3.403 5.135 3.403 5.135 2.5369 6.001 6.8671 8.5991 7.7331 7.7331 6.8671 8.5991 9.4651 9.4651 10.3312 10.3312 11.1972 11.1972 12.0632 12.0632 12.9292 12.9292 13.7953 3.732 3.403 5.135 3.403 5.135 1.9264 2.3249 5.789 5.3905 8.8112 9.2097 7.521 7.1225 7.0791 7.4776 8.3871 7.9885 7.9451 8.3437 6.655 6.2565 9.6772 10.0757 9.2531 8.8546 10.5432 10.9417 10.1191 9.7206 11.4092 11.8078 3.732 2 6.538 10.9851 10.5866 12.2753 12.6738 11.8512 11.4526 2 13.1413 13.5398 12.7172 12.3187 14.1053 14.3322 13.4853 -5.095 -5.095 -8.095 -7.095 -7.095 -4.095 -7.095 -6.595 -6.595 -5.595 -5.595 -5.095 -4.095 -3.595 -0.595 -1.095 -2.095 -2.595 0.405 0.905 1.905 2.405 3.405 3.905 4.905 5.405 6.405 6.905 7.905 8.405 -7.405 -7.215 -7.215 -4.975 -4.975 -4.9873 -5.6776 -3.5124 -4.2027 -1.1776 -0.4873 -0.5124 -1.2027 -4.1776 -3.4873 0.9876 0.2973 -2.6776 -1.9873 -2.0124 -2.7027 0.3224 1.0127 2.4876 1.7973 1.8224 2.5127 3.9876 3.2973 3.3224 4.0127 -8.405 -6.785 -6.785 5.4876 4.7973 4.8224 5.5127 6.9876 6.2973 -3.785 6.3224 7.0127 8.4876 7.7973 7.8681 8.715 8.9419 5 6 6 5 5 7 8 9 10 11 3 4 5 12 2 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 381 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 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000240000000000000000000000001A00000800000814B08003020800000600000000000000000000000000000000000000111002000000224000050000070001C0E0AC0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octadecoxy-tetrahydropyran-3,4,5-triol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-octadecoxy-oxane-3,4,5-triol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3S,4S,5R,6R)-2-methylol-6-stearyloxy-tetrahydropyran-3,4,5-triol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-24-23(28)22(27)21(26)20(19-25)30-24/h20-28H,2-19H2,1H3/t20-,21-,22+,23-,24-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UFSKIYBOKFBSOA-GNADVCDUSA-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 2021.05.07 432.34508925 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H48O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)O 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)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 99.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.34508925 30 5 5 0 0 0 0 0 1 -1