71587027 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 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 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 16 17 18 19 19 21 21 22 23 23 24 24 24 25 26 26 27 27 28 28 29 30 31 31 32 32 33 34 34 35 35 35 36 36 36 37 38 38 38 39 39 39 40 40 40 41 41 42 42 43 43 43 44 44 15 20 43 20 45 45 14 18 17 22 27 31 58 25 30 12 15 20 46 14 17 14 15 16 18 24 19 23 21 34 22 35 29 25 47 48 49 50 26 28 36 29 32 30 38 51 37 33 37 33 39 41 42 52 53 54 55 40 56 57 59 60 61 62 63 64 65 66 67 68 44 69 45 70 71 72 73 74 75 1 1 1 2 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 2 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 11 12 20 15 46 2 1 34 19 52 42 70 45 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 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 6.2191 8.7846 5.9222 9.7067 9.7233 9.7067 8.7516 4.9686 5.6304 4.6717 3.7182 7.5028 3.7182 8.4563 4.6717 5.8892 7.1728 6.1862 10.5052 10.5025 2.9223 4.9356 2.9223 7.7483 2 5.5935 11.4258 10.1183 5.9946 12.2243 9.527 4.5324 5.1292 5.2654 6.1316 8.8928 10.4295 10.878 10.9959 10.127 2.587 3.3777 6.6811 4.4972 3.2978 2.4289 2.5469 8.2553 8.1051 7.2412 2.2396 1.4282 1.7604 4.9773 11.5015 9.6662 10.5426 10.5704 6.6108 5.6271 -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 -2.75 -0.5789 -1.8296 -0.3149 -3.1087 0.6716 0.9355 -1.5326 -3.5584 -0.6119 -0.3479 2.1532 0.6387 1.8562 0.9026 2.1202 3.0737 3.0737 -0.9169 1.2772 -0.9534 1.8562 1.2442 3.8915 -0.5669 3.8791 -0.5264 -4.7951 4.7951 -1.1284 -1.9972 -1.9732 -3.1934 -4.0596 -3.9234 2.2965 -1.5323 0.7838 1.6527 1.7706 -1.4749 -1.3741 0.8749 2.2946 1.7376 1.6196 0.7508 3.5347 4.3986 4.2483 0.005 -0.3272 -1.1387 3.8106 0.089 -5.2194 -5.2472 -4.3709 4.8637 5.2945 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 21 22 23 25 26 27 27 28 30 31 31 32 14 18 17 22 27 31 25 30 20 14 17 14 16 18 19 23 21 22 29 25 26 28 29 32 30 37 33 37 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1930 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 00000371E07FB800000020000000000000000000000102040810000000000000000000000000001E00100000000D0C818002020802C00400A80324F24C0080000020220008080130005808041600800004100005E00088818388C8608C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(E)-3-[(3R)-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-16-vinyl-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)-16-ethenyl-11-ethyl-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>)-16-ethenyl-11-ethyl-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)-16-ethenyl-11-ethyl-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)-16-ethenyl-11-ethyl-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-11-ethyl-12,17,21,26-tetramethyl-4-oxido-16-vinyl-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/C35H32N4O5.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;/h8,10-14,31,36,42H,1,9H2,2-7H3,(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 WZMKRJVWAQJDPX-YGWZQURHSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 610.2066618 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C35H30MgN4O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 610.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(=C(C(=N5)C=C6C(=C(C(=C2)N6)C=C)C)C)C=CC(=O)[O-])C4=N3)C(=O)OC)[O-])C)C.[Mg+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C(C2=NC1=CC3=C(C4=C([C@@H](C(=C5C(=C(C(=N5)C=C6C(=C(C(=C2)N6)C=C)C)C)/C=C/C(=O)[O-])C4=N3)C(=O)OC)[O-])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 2021.10.14 610.2066618 45 1 1 0 1 1 0 0 2 -1