441148 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 16 8 8 8 8 8 8 8 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 32 32 32 30 59 16 23 23 26 17 47 18 48 19 49 20 50 22 51 24 52 25 53 27 55 28 31 21 28 44 29 31 58 17 18 33 19 34 20 35 22 36 22 37 23 24 38 39 40 25 41 26 42 27 43 45 46 29 30 54 56 57 32 60 61 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 17 4 16 19 34 1 1 18 5 16 20 35 1 1 19 6 22 17 36 2 1 20 7 18 22 37 1 1 21 14 23 24 38 1 1 23 2 3 21 40 1 1 24 9 25 21 41 2 1 25 10 24 26 42 1 1 26 3 25 27 43 1 1 29 15 30 28 54 2 1 1 5 255 1 2 3 4 5 6 7 8 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4 5 6 7 14 2 9 10 27 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 643 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3C00400000000000000000000000000000000000344000000000000000000000001E0410080000083CF5C007820802C00604080001101000000000000000000081880000135002008020374000071600970001F0700F0000000000000000000200001000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexoxy]tetrahydropyran-3-yl]-3-sulfanyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy-3-oxanyl]-3-mercaptopropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-2-acetamido-<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-[(2<I>R</I>,3<I>S</I>,5<I>R</I>,6<I>R</I>)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-sulfanylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-sulfanylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(oxidanyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-oxan-3-yl]-3-sulfanyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-methylol-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexoxy]tetrahydropyran-3-yl]-3-mercapto-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/t5-,6+,7+,8+,9+,10?,11-,12+,13+,14+,15?,17+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MQBCDKMPXVYCGO-MGQAWMCHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -5.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 486.15194557 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H30N2O12S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 486.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC(CS)C(=O)NC1C(C(C(OC1OC2C(C(C(C(C2O)O)O)O)O)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 240 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 486.15194557 32 10 10 0 0 0 0 0 1 -1