46779881 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 8 8 8 8 8 8 8 8 8 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 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 8 8 9 9 10 10 11 12 13 14 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 30 31 32 33 33 33 34 34 34 35 35 35 36 36 36 37 38 38 38 17 19 19 24 25 26 20 30 22 31 23 32 21 54 26 55 27 37 28 56 29 30 31 32 37 18 29 51 18 21 39 26 40 20 41 22 42 25 43 23 44 24 45 27 46 28 47 48 49 50 52 53 33 34 35 36 57 58 59 60 61 62 63 64 65 66 67 68 38 69 70 71 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 17 1 18 21 39 3 1 18 16 17 26 40 1 1 19 1 20 2 41 2 1 20 4 22 19 42 2 1 21 7 17 25 43 1 1 22 5 23 20 44 2 1 23 6 24 22 45 2 1 24 2 23 27 46 3 1 25 3 21 28 47 3 1 26 3 8 18 48 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 7.1962 5.4641 7.1962 7.1962 5.4641 3.732 5.4641 8.9282 3.732 5.4641 9.7942 6.3301 3.732 2.866 2 8.9282 7.1962 8.0622 6.3301 6.3301 6.3301 5.4641 4.5981 4.5981 6.3301 8.0622 3.732 5.4641 9.7942 7.1962 4.5981 2.866 10.6603 8.0622 4.5981 2 2.866 2.866 7.7331 8.5991 6.3301 6.3301 6.3301 4.9272 4.5981 4.5981 6.3301 8.0622 3.1215 3.52 8.9282 4.8535 5.252 4.9272 8.9282 4.9272 10.3503 11.1972 10.9703 7.7522 8.5991 8.3722 3.9781 4.5981 5.2181 1.69 1.4631 2.31 3.486 2.866 2.246 0.095 0.095 3.095 -1.905 -2.905 -1.905 1.095 3.095 1.095 4.095 2.595 -3.405 -2.905 -0.405 1.095 1.095 1.095 1.595 -0.405 -1.405 1.595 -1.905 -1.405 -0.405 2.595 2.595 0.095 3.095 1.595 -2.905 -3.405 -1.405 1.095 -3.405 -4.405 -1.905 1.595 2.595 0.785 1.905 0.215 -2.025 0.975 -2.215 -2.025 0.215 3.215 3.215 0.2027 -0.4876 0.475 3.2027 2.5124 1.405 3.715 4.405 0.5581 0.785 1.6319 -3.9419 -3.715 -2.8681 -4.405 -5.025 -4.405 -1.3681 -2.215 -2.4419 2.595 3.215 2.595 3 5 5 5 6 5 5 3 3 5 17 18 19 20 21 22 23 24 25 26 1 16 1 4 7 5 6 27 28 8 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 881 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A3C00000000000000000000000000000000000000244800000000000000000000001E0010080000083CF18007020802C00600080001901800000000000000000080080000131002008000274000071600970001F0700F0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3S,4S,5S,6R)-6-[(2R,3S,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-3,4,5-triacetoxy-tetrahydropyran-2-yl]methyl acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid [(3S,4S,5S,6R)-6-[[(2R,3S,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-3,4,5-triacetyloxy-2-oxanyl]methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-6-[(2<I>R</I>,3<I>S</I>,5<I>S</I>)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3S,4S,5S,6R)-6-[(2R,3S,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(3S,4S,5S,6R)-6-[(3S,5S,6R)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxy-3,4,5-triacetyloxy-oxan-2-yl]methyl ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid [(3S,4S,5S,6R)-6-[(2R,3S,5S)-3-acetamido-2,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-3,4,5-triacetoxy-tetrahydropyran-2-yl]methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H33NO15/c1-8(25)23-15-18(16(30)13(6-24)36-21(15)31)38-22-20(35-12(5)29)19(34-11(4)28)17(33-10(3)27)14(37-22)7-32-9(2)26/h13-22,24,30-31H,6-7H2,1-5H3,(H,23,25)/t13?,14?,15-,16+,17-,18?,19-,20-,21+,22-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BDTCKZAWGSBKOX-VLXQUOMMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 551.18501935 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H33NO15 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 551.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)N[C@@H]1[C@@H](OC([C@H](C1O[C@H]2[C@H]([C@H]([C@H](C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O)CO)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 223 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 551.18501935 38 10 7 3 0 0 0 0 1 -1