44502277 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 16 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 8 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 26 26 27 28 28 29 29 30 30 30 31 31 32 33 33 34 34 35 36 36 37 37 38 39 39 39 40 40 40 41 41 41 6 7 9 28 12 17 24 27 21 74 19 13 16 19 14 26 32 39 40 12 13 15 42 14 43 44 45 46 47 48 49 50 21 23 51 18 52 53 20 54 55 25 22 56 57 58 59 24 60 61 62 63 64 30 65 27 29 66 67 68 31 33 34 32 69 70 71 72 35 73 35 36 75 37 76 77 38 78 38 79 41 80 81 82 83 84 85 86 87 88 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 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 11 12 15 13 42 2 1 12 2 11 14 43 1 1 16 8 21 23 51 1 1 24 3 22 30 65 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 9.8462 7.2482 2.918 6.3821 4.6501 10.3462 9.3462 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 10.7123 11.5783 2 11.5783 12.4443 12.4443 2.0418 3.7739 13.3103 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 10.1753 11.5783 1.4619 11.5783 12.9812 1.7298 1.5061 2.3539 3.466 4.312 4.0818 13.0003 13.8473 13.6203 1.2863 2.7863 1.2863 -2.7137 1.2863 2.1523 0.4203 -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 -0.2137 1.2863 -1.2622 -0.7137 0.7863 -0.2137 -3.2863 -3.2796 -0.7137 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 -0.5237 1.9063 -1.5701 -1.3337 1.0963 -2.7506 -3.5984 -3.822 -3.8177 -3.5876 -2.7415 -1.2506 -1.0237 -0.1768 6 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 11 12 16 24 25 25 27 28 28 29 31 32 33 34 36 37 15 14 23 30 27 29 31 33 34 32 35 35 36 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 904 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3800400000000000000000000000000000000000306000000000000000014000001E04004800000D3CE1D80632C783000602880225525070C208102522000888190E6CC80E3636C4B59B877968E6E611D8E987BCE82C8E10400040000800002080008000100000000000000000 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]-N,4-dimethyl-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]-N,4-dimethylbenzenesulfonamide 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]-<I>N</I>,4-dimethylbenzenesulfonamide 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]-N,4-dimethylbenzenesulfonamide 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]-N,4-dimethyl-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]-N,4-dimethyl-benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H47N3O6S/c1-22-11-14-27(15-12-22)41(37,38)33(7)20-30-23(2)19-34(24(3)21-35)31(36)28-18-26(32(5)6)13-16-29(28)40-25(4)10-8-9-17-39-30/h11-16,18,23-25,30,35H,8-10,17,19-21H2,1-7H3/t23-,24+,25+,30+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HYZLHQOJAWWHRH-RZDWVWPCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 589.31855740 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H47N3O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 589.8 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)C 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)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 589.31855740 41 4 4 0 0 0 0 0 1 -1