71587091 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 12 8 8 8 8 8 7 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 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 2 2 -1 5 -1 2 3 3 4 5 6 7 7 8 8 9 9 9 10 10 11 11 11 11 12 12 13 13 13 16 17 17 18 19 19 20 20 22 23 23 23 24 24 25 25 26 27 28 28 29 29 30 30 30 31 31 32 33 33 34 34 35 36 37 37 37 38 38 38 39 39 40 40 41 41 42 42 42 44 44 45 45 15 21 42 21 43 43 14 18 16 22 26 31 56 27 34 12 15 21 46 14 16 14 15 17 19 18 23 24 20 29 22 30 25 47 48 49 27 50 26 51 28 33 32 37 39 55 52 53 54 32 36 40 35 41 35 36 38 57 58 59 60 61 62 63 43 64 44 65 45 66 67 68 69 70 71 72 73 1 1 1 2 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 11 12 21 15 46 2 1 29 19 55 39 64 43 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 13.9434 8.1006 9.434 10.697 13.1449 12.1022 6.7126 8.1923 6.6795 5.231 9.039 8.4894 7.2058 7.5028 8.0299 8.7846 6.2191 5.9222 9.7067 9.7067 9.7233 8.7516 5.6304 4.9686 8.4563 7.5028 4.6717 7.1728 10.5052 10.5025 5.8892 6.1862 3.7182 4.6717 3.7182 4.9356 7.7483 2.9223 11.4258 5.5935 2.9223 10.1183 12.2243 5.9946 2 9.527 5.1292 5.2654 6.1316 4.5324 8.8928 10.878 10.9959 10.127 10.4295 6.6811 4.4972 8.2553 8.1051 7.2412 3.2978 2.4289 2.5469 11.5015 4.9773 3.0007 9.6662 10.5426 10.5704 6.6108 5.6271 1.9216 1.5066 -1.3399 -4.331 -4.066 -2.8807 -0.7379 -2.1209 -1.2041 0.1453 1.4948 0.1453 -2.3796 -1.5326 -2.75 -1.7965 -3.3335 -0.5789 -2.75 -1.8296 -0.3149 0.6716 -3.1087 0.9355 -3.5584 -1.5326 1.8562 2.1532 -0.6119 3.0737 -0.9169 1.2772 2.1202 3.0737 -0.3479 0.9026 0.6387 1.8562 3.8915 1.2442 -0.5264 3.8791 -0.9534 -4.7951 -1.1284 4.7951 -0.5669 -1.9972 -3.1934 -4.0596 -3.9234 -1.9732 2.2965 0.7838 1.6527 1.7706 -1.5323 0.8749 2.2946 3.5347 4.3986 4.2483 1.7376 1.6196 0.7508 0.089 3.8106 -1.5684 -5.2194 -5.2472 -4.3709 4.8637 5.2945 0.0482 -0.9423 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 10 10 11 12 12 13 13 16 17 18 19 20 22 24 25 26 27 28 31 31 33 34 34 14 18 16 22 26 31 27 34 21 14 16 14 17 19 18 24 20 22 25 27 26 28 33 32 32 36 35 35 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1970 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07FB800000020000000000000000000000102040810000000000000000000000000001E00100000000D0C818002020802C00400A80324F24C0080000020220008080130005808041600000004100005E00088818388C8608C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(E)-3-[(3R)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-11,16-divinyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]prop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(E)-3-[(3R)-11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]-2-propenoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(<I>E</I>)-3-[(3<I>R</I>)-11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-7,23,24,25-tetrazahexacyclo[18.2.1.1<SUP>5,8</SUP>.1<SUP>10,13</SUP>.1<SUP>15,18</SUP>.0<SUP>2,6</SUP>]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]prop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(E)-3-[(3R)-11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]prop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(E)-3-[(3R)-11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxidanidyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]prop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(E)-3-[(3R)-3-carbomethoxy-12,17,21,26-tetramethyl-4-oxido-11,16-divinyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]acrylate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C35H30N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-14,31,36,42H,1-2H2,3-7H3,(H,40,41);/q;+2/p-2/b11-10+,22-12?,26-13?,27-14?,32-30?;/t31-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IPKAHLPKWFFLPY-YGWZQURHSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 608.1910117 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C35H28MgN4O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 608.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=CC3=NC(=CC4=C(C5=C(C(C(=C6C(=C(C(=N6)C=C1N2)C)C=CC(=O)[O-])C5=N4)C(=O)OC)[O-])C)C(=C3C)C=C)C=C.[Mg+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=CC3=NC(=CC4=C(C5=C([C@@H](C(=C6C(=C(C(=N6)C=C1N2)C)/C=C/C(=O)[O-])C5=N4)C(=O)OC)[O-])C)C(=C3C)C=C)C=C.[Mg+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 139 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 608.1910117 45 1 1 0 1 1 0 0 2 -1