54646726 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 17 16 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 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 2 2 2 2 3 3 4 4 5 5 6 9 9 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 34 35 36 36 37 37 39 39 39 38 7 8 10 27 15 16 13 18 20 53 24 33 39 23 54 24 26 55 13 14 17 40 15 41 16 42 43 20 44 19 45 18 21 22 24 46 47 48 49 23 50 25 51 25 52 28 56 57 29 30 31 32 33 58 34 59 36 60 37 61 35 35 62 63 38 64 38 65 66 67 68 1 2 2 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 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 12 13 17 14 40 2 1 13 4 12 15 41 1 1 15 3 20 13 44 2 1 16 3 19 14 45 2 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 17.5738 5.5622 11.9402 9.4129 12.511 13.5762 5.3581 5.7663 2.9789 6.5411 13.9298 9.9129 10.2219 10.5978 11.2373 11.6183 8.9129 8.6038 12.2846 11.5353 8.2279 7.5884 7.2074 13.2635 6.8855 14.9088 4.5832 15.575 4.2706 3.917 16.554 15.2623 3.2916 2.938 2.6254 17.2202 15.9286 16.9075 2 9.5612 10.3922 10.0679 10.8242 11.8425 12.225 11.7576 12.5146 11.5065 10.9204 8.4263 7.4037 6.2796 12.6957 6.735 13.7359 15.4358 14.6787 4.6836 4.1108 16.7478 14.6554 2.525 2.0184 17.8272 15.7347 2.1266 1.3931 1.8734 -3.7955 -0.271 1.2612 2.3854 3.2037 0.6788 -1.25 0.7079 2.037 -0.4752 -1.0168 0.8466 1.7976 0.0618 2.0299 0.2705 0.8466 1.7976 -0.4752 2.9844 0.0618 2.0299 0.2705 -0.271 1.2612 -0.8126 -0.0669 -1.5583 0.883 -0.8126 -1.3542 -2.5082 1.0871 -0.6085 0.3414 -2.0999 -3.2539 -3.0498 2.2411 0.0727 2.6304 -0.2599 -0.5154 2.1646 0.3983 -0.8017 -1.0509 3.6038 3.0636 -0.5256 2.6217 1.3924 3.7955 -1.0641 -1.6057 -0.4861 -0.2369 1.3453 -1.4015 -0.7653 -2.6348 -1.0708 0.468 -1.9733 -3.8428 2.8481 2.3677 1.6342 5 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 13 15 16 17 17 18 21 22 23 27 27 28 28 29 30 31 32 33 34 36 37 40 41 20 19 18 21 22 23 25 25 29 30 31 32 33 34 36 37 35 35 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 925 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004400000000000000000000000001200000003460C1000000000048015000001E06104800000D1EE1D82632C782C00602880225525070C208102027000888990E6E880D363685B39B867828E7F6118BE807F8F8FD8E84400044000800000880008800100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1<I>S</I>,3<I>R</I>,4<I>a</I><I>R</I>,9<I>a</I><I>S</I>)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4<I>a</I>,9<I>a</I>-tetrahydro-1<I>H</I>-pyrano[3,4-b][1]benzofuran-3-yl]-<I>N</I>-[(4-chlorophenyl)methyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,3R,4aR,9aS)-6-[(3-methoxyphenyl)sulfonylamino]-1-methylol-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(4-chlorobenzyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H29ClN2O7S/c1-36-20-3-2-4-22(12-20)39(34,35)31-19-9-10-25-23(11-19)24-13-21(37-26(16-32)28(24)38-25)14-27(33)30-15-17-5-7-18(29)8-6-17/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24-,26+,28+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XHFXJTPXFPIUNX-DZXBDMBVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 572.1384001 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H29ClN2O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 573.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)OC4C3CC(OC4CO)CC(=O)NCC5=CC=C(C=C5)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 132 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 572.1384001 39 4 4 0 0 0 0 0 1 -1