44500855 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 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 16 8 8 8 8 8 8 8 7 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 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 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 9 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 27 27 28 29 29 30 30 31 31 31 32 32 33 34 35 35 36 36 37 37 38 38 40 40 40 41 41 41 42 42 42 6 7 10 29 13 18 25 28 22 75 20 39 42 14 17 20 15 27 33 40 41 13 14 16 43 15 44 45 46 47 48 49 50 51 22 24 52 19 53 54 21 55 56 26 23 57 58 59 60 25 61 62 63 64 65 31 66 28 30 67 68 69 32 35 36 33 70 71 72 73 34 74 34 76 37 77 38 78 39 79 39 80 81 82 83 84 85 86 87 88 89 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 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 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 12 13 16 14 43 2 1 13 2 12 15 44 1 1 17 9 22 24 52 1 1 25 3 23 31 66 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 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 9.8462 7.2482 2.918 6.3821 4.6501 10.3462 9.3462 13.3103 5.5161 8.9802 2.9059 6.3821 7.2482 6.3821 8.1142 5.5161 5.5161 6.3821 5.5161 4.6501 4.6501 6.3821 3.7841 4.6501 3.7841 3.7841 8.9802 2.918 10.7123 3.8001 4.6501 2.008 2.9021 2 10.7123 11.5783 11.5783 12.4443 12.4443 2.0418 3.7739 14.1764 6.3821 7.7851 6.5942 6.9927 7.7156 8.5127 5.8261 4.9792 5.2061 4.9792 6.7807 5.9836 5.1176 5.9146 5.0486 4.2516 6.9927 6.5942 3.572 3.1735 4.3401 4.1132 4.9601 4.0941 9.6002 8.9802 8.3602 4.3406 4.9601 5.187 4.3401 1.4747 6.9191 1.4619 10.1753 11.5783 11.5783 12.9812 1.7298 1.5061 2.3539 3.466 4.312 4.0818 14.4864 14.7133 13.8664 1.2863 2.7863 1.2863 -2.7137 1.2863 2.1523 0.4203 -0.7137 -0.2137 1.7863 -2.783 1.2863 1.7863 0.2863 1.2863 1.7863 -1.2137 3.2863 2.7863 0.2863 3.2863 -1.7137 2.7863 -1.7137 1.7863 -0.2137 2.7863 0.2863 0.7863 -1.2552 2.2863 -0.2206 -1.783 -1.2622 -0.2137 1.2863 -0.7137 0.7863 -0.2137 -3.2863 -3.2796 -0.2137 1.9063 2.0963 -0.2963 0.394 0.8113 0.8113 2.3232 2.0963 1.2494 -0.9037 3.7612 3.7612 2.3114 2.3114 3.7612 3.7612 -1.8214 -1.1311 3.3689 2.6786 -1.1768 -2.0237 -2.2506 1.2494 2.7863 3.4063 2.7863 -1.559 1.7494 2.5963 2.8232 0.0956 -3.0237 -1.5701 -0.5237 1.9063 -1.3337 1.0963 -2.7506 -3.5984 -3.822 -3.8177 -3.5876 -2.7415 -0.7506 0.0963 0.3232 6 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 12 13 17 25 26 26 28 29 29 30 32 33 35 36 37 38 16 15 24 31 28 30 32 35 36 33 34 34 37 38 39 39 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 922 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3800400000000000000000000000000000000000306000000000000000014000001E04004800000D3CE1D80632C783000602880225525070C208102522000888190E6CC80E3636C4B59B877968E6E611D8E987BCE82C8E00C00040000800000180008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(1R)-2-hydroxy-1-methyl-ethyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methyl-benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[(3<I>R</I>,9<I>S</I>,10<I>S</I>)-16-(dimethylamino)-12-[(2<I>R</I>)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-<I>N</I>-methylbenzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(3R,9S,10S)-16-(dimethylamino)-3,10-dimethyl-13-oxidanylidene-12-[(2R)-1-oxidanylpropan-2-yl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methyl-benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(1R)-2-hydroxy-1-methyl-ethyl]-13-keto-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methyl-benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H47N3O7S/c1-22-19-34(23(2)21-35)31(36)28-18-25(32(4)5)11-16-29(28)41-24(3)10-8-9-17-40-30(22)20-33(6)42(37,38)27-14-12-26(39-7)13-15-27/h11-16,18,22-24,30,35H,8-10,17,19-21H2,1-7H3/t22-,23+,24+,30+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OKIGVZMNGZVCJM-QXFFIUSXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 605.31347202 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H47N3O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 605.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCCCOC(C(CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)C(C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 605.31347202 42 4 4 0 0 0 0 0 1 -1