69270724 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 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 19 9 12 9 31 10 32 11 33 15 39 17 8 17 26 9 10 20 13 11 21 12 22 15 23 14 24 25 16 27 28 29 30 18 34 35 19 36 37 38 40 41 42 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 8 7 9 10 20 1 1 9 1 2 8 13 1 1 10 3 11 8 21 2 1 11 4 10 12 22 1 1 12 1 11 15 23 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 6.3301 5.9641 3.732 5.4641 8.0622 2.866 3.732 4.5981 5.4641 4.5981 5.4641 6.3301 4.9641 5.4641 7.1962 4.9641 2.866 5.4641 2 4.5981 4.0611 4.9272 6.8671 4.4892 4.4892 3.732 5.939 5.939 7.5947 6.7976 6.5841 3.732 6.001 4.4892 4.4892 4.9272 5.7741 6.001 8.5991 1.69 1.4631 2.31 0.5771 -0.789 2.077 3.077 1.577 1.577 0.0771 0.5771 0.0771 1.577 2.077 1.577 -0.789 -1.655 2.077 -2.521 0.5771 -3.387 0.0771 -0.0429 1.267 2.387 1.267 -0.3904 -1.1875 -0.5429 -2.0535 -1.2565 2.552 2.552 -0.789 2.697 3.387 -2.1225 -2.9196 -3.697 -3.924 -3.077 1.887 0.614 -0.2329 -0.4599 6 5 5 6 5 8 9 10 11 12 7 2 3 4 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 313 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 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0723800000000000000000000000000000000000000240000000000000000000000001E0010080000083CE18006020802C00600080001101000000000000000000080080000131002008000074000071600970001F0F0A70000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5S,6R)-2-butyl-2,4,5-trihydroxy-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)-2-butyl-2,4,5-trihydroxy-6-(hydroxymethyl)-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>)-2-butyl-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5S,6R)-2-butyl-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5S,6R)-2-butyl-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5S,6R)-2-butyl-2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H23NO6/c1-3-4-5-12(18)11(13-7(2)15)10(17)9(16)8(6-14)19-12/h8-11,14,16-18H,3-6H2,1-2H3,(H,13,15)/t8-,9-,10+,11-,12-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XVHCBBNLFTZLFR-RMPHRYRLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.15253745 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H23NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC1(C(C(C(C(O1)CO)O)O)NC(=O)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC[C@@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.15253745 19 5 5 0 0 0 0 0 1 -1