54647166 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 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 1 1 1 1 2 2 3 3 4 4 5 8 8 9 9 10 10 10 11 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 19 19 20 20 21 21 22 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 33 33 34 34 35 35 36 36 37 37 38 6 7 9 26 14 15 12 17 19 52 23 32 33 22 53 23 25 54 12 13 16 39 14 40 15 41 42 19 43 18 44 17 20 21 23 45 46 47 48 22 49 24 50 24 51 27 55 56 57 58 59 28 29 30 60 31 61 32 62 32 63 34 35 36 64 37 65 38 66 38 67 68 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 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 11 12 13 16 39 1 1 12 3 14 11 40 2 1 14 2 19 12 43 2 1 15 2 13 18 44 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 2.9789 9.357 6.8296 9.9277 10.993 2.7748 3.1831 14.9906 3.9579 11.3466 7.3296 7.6386 8.0146 8.654 9.0351 6.3296 6.0206 9.7014 8.952 5.6447 5.0052 4.6241 10.6803 4.3023 12.3255 2 12.9918 13.9707 12.6791 14.637 13.3453 14.3243 15.9695 16.6358 16.2822 17.6147 17.2611 17.9274 6.9779 7.809 7.4846 8.2409 9.2592 9.6418 9.1743 9.9314 8.9232 8.3371 5.843 4.8204 3.6963 10.1125 4.1518 11.1527 12.8526 12.0955 2.1266 1.3931 1.8734 14.1646 12.0721 15.2439 13.1515 16.4419 15.8691 18.0278 17.455 18.5343 -0.0002 1.532 2.6562 3.4744 0.9496 -0.9792 0.9787 -3.5247 -0.2044 -0.746 1.1174 2.0684 0.3326 2.3007 0.5413 1.1174 2.0684 -0.2044 3.2552 0.3326 2.3007 0.5413 -0.0002 1.532 -0.5418 0.2039 -1.2875 -1.0834 -2.2374 -1.8291 -2.9831 -2.779 -3.3206 -4.0663 -2.3707 -3.8621 -2.1666 -2.9123 0.3435 2.9012 0.0109 -0.2446 2.4354 0.6691 -0.5309 -0.7801 3.8746 3.3344 -0.2548 2.8925 1.6632 4.0663 -0.7933 -1.3349 -0.2153 0.0339 0.8108 0.3305 -0.403 -0.4945 -2.364 -1.7026 -3.572 -4.6552 -1.9084 -4.3245 -1.5776 -2.7857 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 12 14 15 16 16 17 20 21 22 27 27 28 29 30 31 33 33 34 35 36 37 39 40 19 18 17 20 21 22 24 24 28 29 30 31 32 32 34 35 36 37 38 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 882 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38004000000000000000000000000001200000003460C1000000000048015000001E04104800000D1CE19806B2C682C006028802255250708208002022000888810E6C880D363684B19B867828E7F6118BE807F8F8FF8EA0400040000800004080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1<I>S</I>,3<I>S</I>,4<I>a</I><I>S</I>,9<I>a</I><I>R</I>)-1-(hydroxymethyl)-6-(methanesulfonamido)-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-phenoxyphenyl)methyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methylsulfonylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1S,3S,4aS,9aR)-6-(methanesulfonamido)-1-methylol-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(4-phenoxybenzyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H30N2O7S/c1-38(33,34)30-19-9-12-25-23(13-19)24-14-22(36-26(17-31)28(24)37-25)15-27(32)29-16-18-7-10-21(11-8-18)35-20-5-3-2-4-6-20/h2-13,22,24,26,28,30-31H,14-17H2,1H3,(H,29,32)/t22-,24-,26-,28+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DXWDIHWCVARGHC-AJWNWGNMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 538.17737247 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H30N2O7S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 538.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CS(=O)(=O)NC1=CC2=C(C=C1)OC3C2CC(OC3CO)CC(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 132 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 538.17737247 38 4 4 0 0 0 0 0 1 -1