53301592 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 16 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 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 2 2 3 3 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 21 22 22 23 23 23 24 25 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 33 33 34 34 35 35 36 36 37 4 5 8 18 17 20 16 29 26 31 9 11 14 13 15 10 16 38 12 39 40 12 41 42 43 44 19 25 45 21 22 17 46 47 48 49 26 50 20 24 23 51 52 21 53 24 54 27 55 56 57 58 59 60 61 62 28 63 64 30 65 66 67 68 69 70 71 72 32 73 74 33 34 35 75 36 76 37 77 37 78 79 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 2 1 1 1 1 1 1 1 1 2 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 2 1 1 1 2 1 2 1 1 1 1 9 7 16 10 38 2 1 13 8 19 25 45 1 1 17 2 26 15 50 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 69 70 71 72 73 74 75 76 77 78 79 7.8119 7.8119 13.3368 7.5894 8.4354 6.5788 11.2578 6.837 12.1729 12.8392 11.3585 12.3359 6.2135 10.3937 6.4031 12.3846 6.837 8.5937 5.2246 8.5937 9.4877 10.3937 4.6011 9.4877 6.5788 6.2135 3.6123 2.9888 13.5485 2 5.9553 6.3207 5.6972 7.3095 6.0625 7.6748 7.0514 11.6926 13.2558 13.3394 11.2913 10.7385 12.9013 12.142 6.8266 5.9183 5.9183 11.7651 12.3007 7.0417 5.4221 4.6801 9.4805 10.9295 4.4037 5.1456 9.4805 6.0017 6.8053 7.156 5.6844 5.8032 3.8098 3.0678 2.7914 3.5333 12.9426 13.6798 14.1545 2.0924 1.3869 1.9076 5.4263 5.5451 5.0841 7.6961 5.676 8.2879 7.2779 -2.7434 -0.4964 -2.2816 -3.7183 -3.5252 0.9938 -0.5957 -2.5208 -0.9989 -0.2532 0.3992 0.6109 -3.3027 -1.0991 -1.6199 -1.9763 -0.7189 -2.1199 -3.1536 -1.1199 -0.5852 -2.1407 -3.9355 -2.6545 -4.2336 0.0629 -3.7864 -4.5682 -3.259 -4.4192 1.7756 2.7065 3.4883 2.8556 4.4192 3.7864 4.5682 -1.391 -0.7124 0.1131 1.0155 0.3968 0.8652 1.1998 -3.3951 -1.2333 -2.0064 -2.0003 -2.5906 -0.1337 -2.5659 -2.8571 0.0347 -2.4528 -4.5232 -4.232 -3.2745 -4.4601 -4.8107 -4.007 0.3862 -0.4019 -3.1987 -3.4899 -5.156 -4.8648 -3.3902 -3.8649 -3.1277 -3.8061 -4.3268 -5.0323 2.0989 1.3108 3.3959 2.3708 4.904 3.8788 5.1454 6 6 8 8 6 8 8 8 8 8 8 8 8 8 8 9 13 14 14 17 18 18 20 22 32 32 33 34 35 36 16 25 21 22 26 20 24 21 24 33 34 35 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 769 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3800400000000000000000000000000160000000306000000580000000014000001E04004000000C3CE1D80632C783000402800224424070C2081021220008881A0E6C880F2622C4B19B873828E6C019DAE80790D0230E00040002000020000008000400004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R)-4-(benzyloxymethyl)-7-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[(1R)-1-methylhexyl]-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R)-2-[(2R)-heptan-2-yl]-7-[(2R)-2-(methoxymethyl)-1-pyrrolidinyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>R</I>)-2-[(2<I>R</I>)-heptan-2-yl]-7-[(2<I>R</I>)-2-(methoxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1&lambda;<SUP>6</SUP>,2-benzoxathiazepine 1,1-dioxide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R)-2-[(2R)-heptan-2-yl]-7-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R)-2-[(2R)-heptan-2-yl]-7-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R)-4-(benzoxymethyl)-7-[(2R)-2-(methoxymethyl)pyrrolidino]-2-[(1R)-1-methylhexyl]-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H42N2O5S/c1-4-5-7-11-23(2)31-19-27(22-35-20-24-12-8-6-9-13-24)36-28-18-25(15-16-29(28)37(31,32)33)30-17-10-14-26(30)21-34-3/h6,8-9,12-13,15-16,18,23,26-27H,4-5,7,10-11,14,17,19-22H2,1-3H3/t23-,26-,27-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KYWIQSTXHNWTER-XSBVVTFOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 530.28144362 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H42N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 530.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC(C)N1CC(OC2=C(S1(=O)=O)C=CC(=C2)N3CCCC3COC)COCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC[C@@H](C)N1C[C@@H](OC2=C(S1(=O)=O)C=CC(=C2)N3CCC[C@@H]3COC)COCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 530.28144362 37 3 3 0 0 0 0 0 1 -1