16051918 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 17 17 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 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 2 -1 9 1 1 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 20 20 21 21 22 24 24 25 25 26 26 26 27 27 28 28 28 29 30 30 30 31 31 32 32 33 33 34 34 36 36 37 37 38 39 39 40 40 40 41 41 42 42 44 45 46 46 46 47 47 47 89 19 33 23 46 22 72 29 38 35 85 43 47 11 12 17 18 26 30 40 13 15 48 14 49 50 16 19 16 51 52 20 53 54 21 55 56 57 58 59 60 22 24 25 23 61 23 29 62 34 63 27 28 64 31 37 36 65 66 35 32 67 68 32 39 69 70 41 42 35 71 44 45 38 73 43 43 74 75 76 77 44 78 45 79 80 81 82 83 84 86 87 88 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 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 11 9 13 15 48 1 1 26 10 28 27 64 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 80 81 82 83 84 85 86 87 88 89 10.0521 10.3021 4.1087 2.1255 2.1255 5.816 7.3047 6.0187 6.4321 1.5205 5.5719 6.4321 4.7118 5.5719 5.3149 4.7118 7.4321 6.9321 3.8516 5.8115 3.8516 2.9915 2.9915 5.3149 6.8047 2.2834 3.2156 2.1223 5.8115 1.6899 3.385 2.6221 3.6121 7.3013 6.8047 2.6189 3.9785 4.9107 4.3172 0.5819 2.6189 4.1087 5.0801 2.1223 3.6121 2.1255 6.1892 6.2528 7.0427 6.6441 5.9705 5.1734 4.778 4.8765 7.4321 8.0521 7.4321 6.3952 7.2421 7.469 3.8516 4.6949 7.1147 1.4866 1.6984 1.5664 1.0699 1.5803 2.3104 3.0958 7.9213 1.5885 3.8728 4.4229 0.7958 0 0.368 2.3089 4.7287 1.5023 3.9221 2.7455 2.1255 1.5055 7.9247 5.5783 6.2949 6.8001 11.0521 4.4755 6.9755 7.3819 10.3311 8.3378 3.7504 3.9354 1.5963 8.8378 2.3332 8.3412 9.8311 8.8378 10.3277 7.3819 9.8311 8.8378 7.9718 8.3412 6.5217 10.3277 8.8378 9.8311 5.6616 6.5217 2.9692 2.6266 3.9413 4.8014 1.3546 1.6479 1.0119 6.5217 5.6616 4.8014 4.8014 3.2626 2.9199 1.3053 2.6782 6.5217 5.6616 1.9413 5.6616 4.8014 11.3311 0.6109 7.8324 9.7234 10.4137 10.8026 10.8026 7.6919 6.9435 8.2178 8.8379 9.4578 7.6618 7.4349 8.2818 10.9477 5.6616 7.0587 3.2653 4.3937 3.6669 1.3566 0.7443 0.476 0.6119 5.6616 8.6478 3.8735 0.6944 3.2602 2.8922 2.0963 7.0587 5.6616 5.6616 4.2645 11.3311 11.9511 11.3311 3.9354 0.5052 0 0.7166 4.4755 5 8 8 8 8 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 13 13 16 19 20 20 21 22 24 25 26 27 27 29 31 33 33 34 36 36 37 38 39 41 42 48 16 19 21 22 24 25 23 23 29 34 64 31 37 35 39 41 42 35 44 45 38 43 43 44 45 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 990 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F38000600000000000000000000000000000000003C78C1820000000000B15400001E00000800000C2CC198063206830006008002204200008208002020000888000E8C880D272286B11B86782BE7C0158BB807B0F0FF0EA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol;chloride;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol;chloride;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,16<I>R</I>)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.2<SUP>3,6</SUP>.1<SUP>8,12</SUP>.1<SUP>18,22</SUP>.0<SUP>27,31</SUP>.0<SUP>16,34</SUP>]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol;chloride;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol;chloride;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol;chloride;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol;chloride;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C37H40N2O6.2ClH/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);2*1H/t28-,29+;;/m0../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GXFZCDMWGMFGFL-KKXMJGKMSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 680.2419925 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C37H42Cl2N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 681.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC.Cl.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC.Cl.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 680.2419925 47 2 2 0 0 0 0 0 3 -1