71483423 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 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 11 12 11 14 9 30 10 31 13 42 17 8 17 26 9 11 21 10 22 12 23 24 13 25 27 28 15 16 29 18 32 33 19 34 35 20 36 37 38 39 40 41 43 44 45 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 8 7 11 9 21 2 1 9 3 10 8 22 2 1 10 4 9 12 23 1 1 11 1 2 8 24 1 1 12 1 10 13 25 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 4.269 6.001 4.269 2.5369 2.5369 6.8671 6.001 5.135 4.269 3.403 5.135 3.403 2.5369 6.001 6.8671 5.135 6.8671 6.8671 5.135 7.7331 5.672 4.8059 3.403 5.135 3.403 6.001 1.9264 2.3249 6.538 3.732 2 7.0791 7.4776 4.5244 4.923 7.4871 6.8671 6.2471 5.755 5.135 4.515 2 7.4231 8.27 8.0431 0.405 0.405 -2.595 -1.595 1.405 -0.095 -1.595 -1.095 -1.595 -1.095 -0.095 -0.095 0.405 1.405 1.905 1.905 -1.095 2.905 2.905 -1.595 -0.785 -1.905 -1.715 0.525 0.525 -2.215 0.5127 -0.1776 1.095 -2.905 -1.285 1.3224 2.0127 2.0127 1.3224 2.905 3.525 2.905 2.905 3.525 2.905 1.715 -2.1319 -1.905 -1.0581 6 5 6 5 5 8 9 10 11 12 7 3 4 2 13 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 309 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0723800000000000000000000000000000000000000240000000000000000000000001E0010080000083CF18007020802C00600080001101000000000000000000080080000131002008000274000071600970001F0700F0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5S,6R)-2-(1-ethylpropoxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentan-3-yloxy-3-oxanyl]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentan-3-yloxyoxan-3-yl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentan-3-yloxyoxan-3-yl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(oxidanyl)-2-pentan-3-yloxy-oxan-3-yl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5S,6R)-2-(1-ethylpropoxy)-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H25NO6/c1-4-8(5-2)19-13-10(14-7(3)16)12(18)11(17)9(6-15)20-13/h8-13,15,17-18H,4-6H2,1-3H3,(H,14,16)/t9-,10-,11-,12-,13-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HLTOQPDGIJRCLN-SYLRKERUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.16818752 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H25NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(CC)OC1C(C(C(C(O1)CO)O)O)NC(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(CC)O[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 2021.05.07 291.16818752 20 5 5 0 0 0 0 0 1 -1