71587417 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 12 8 8 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 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 7 -1 2 3 3 4 5 5 6 7 8 9 9 10 10 11 11 11 12 12 13 13 13 13 14 14 15 15 15 18 18 19 20 21 21 23 23 24 25 25 25 26 26 27 28 28 29 29 30 30 31 31 32 32 32 33 34 35 35 36 36 37 38 39 39 40 40 41 41 41 43 43 43 44 44 45 45 47 47 48 48 48 17 22 43 22 42 48 42 46 46 16 20 19 24 27 30 56 34 36 14 17 22 49 16 19 16 17 18 20 25 21 26 23 31 24 32 29 50 51 52 27 53 28 33 39 34 54 33 37 40 55 57 58 59 42 35 38 41 37 38 60 44 45 61 46 62 63 64 65 66 67 68 47 69 70 71 72 73 74 75 76 1 1 1 2 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 1 1 1 2 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 13 14 22 17 49 2 1 31 21 55 40 62 46 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 14.7392 8.8964 10.2298 11.4928 2.7958 3.8446 13.9407 12.898 7.5084 8.9881 6.0268 7.4753 9.8348 9.2852 8.0017 8.2986 8.8258 7.0149 9.5804 6.718 10.5026 10.5191 10.5026 9.5474 6.4262 5.7644 5.4676 4.514 9.2521 5.4676 11.3011 11.2983 4.514 8.2986 7.9686 6.685 5.7314 6.982 3.7181 12.2216 8.5441 3.7181 10.9141 6.3893 3.8445 13.0201 6.7904 2 10.3228 5.925 6.0612 6.9274 5.3282 9.6887 11.2254 6.6428 11.6738 11.7917 10.9228 5.293 3.1463 12.2974 9.0511 8.9009 8.037 10.462 11.3384 11.3662 5.7731 3.3511 4.4163 7.4066 6.4229 2.3754 1.5066 1.6246 -1.3399 -4.331 -4.066 -2.8807 0.8578 2.2362 -0.7379 -2.1209 -1.2041 0.1453 0.1453 1.4948 -2.3796 -1.5326 -2.75 -1.7965 -3.3335 -2.75 -0.5789 -1.8296 -0.3149 -3.1087 0.6716 0.9355 -3.5584 -1.5326 -0.6119 -0.3479 1.8562 0.9026 -0.9169 1.2772 0.6387 2.1532 3.0737 2.1202 1.8562 3.0737 -0.9534 -0.5264 3.8915 1.2442 -4.7951 3.8791 -1.9454 -1.1284 4.7951 1.4633 -1.9972 -3.1934 -4.0596 -3.9234 -1.9732 2.2965 -1.5323 0.0757 0.7838 1.6527 1.7706 2.2946 -0.7137 0.089 3.5347 4.3986 4.2483 -5.2194 -5.2472 -4.3709 3.8106 -2.3207 -2.185 4.8637 5.2945 1.9567 1.8387 0.9699 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 9 9 10 10 11 11 12 12 13 14 14 15 15 18 19 20 21 23 24 26 27 28 29 30 30 34 35 36 36 16 20 19 24 27 30 34 36 22 16 19 16 18 20 21 26 23 24 29 27 28 33 34 33 37 35 38 37 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2090 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07FB800000020000000000000000000000102040810000000000000000000000000001E00100000000D0C818002020802C00400A80324F24C0080000020220008080130005808041E00200004100007E00088A18388C8608C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(E)-3-[(3R)-3,12-bis(methoxycarbonyl)-17,21,26-trimethyl-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),9,11,13,15(24),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)-3,12-bis(methoxycarbonyl)-17,21,26-trimethyl-4-oxido-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13,15(24),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)-3,12-bis(methoxycarbonyl)-17,21,26-trimethyl-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),9,11,13,15(24),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)-3,12-bis(methoxycarbonyl)-17,21,26-trimethyl-4-oxido-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13,15(24),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)-3,12-bis(methoxycarbonyl)-17,21,26-trimethyl-4-oxidanidyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13,15(24),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)-3,12-dicarbomethoxy-17,21,26-trimethyl-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),9,11,13,15(24),16,18,20(23),21-dodecaen-22-yl]acrylate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C36H30N4O7.Mg/c1-8-18-15(3)21-12-22-16(4)20(10-11-27(41)42)32(39-22)30-31(36(45)47-7)34(43)28-17(5)23(40-33(28)30)13-25-19(9-2)29(35(44)46-6)26(38-25)14-24(18)37-21;/h8-14,31,38,43H,1-2H2,3-7H3,(H,41,42);/q;+2/p-2/b11-10+,21-12?,25-13?,26-14?,32-30?;/t31-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CWLZENTWIZFJMW-XUGDHDJXSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 652.1808409 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H28MgN4O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 652.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=NC1=CC3=NC(=C4C(C(=C5C4=NC(=C5C)C=C6C(=C(C(=C2)N6)C(=O)OC)C=C)[O-])C(=O)OC)C(=C3C)C=CC(=O)[O-])C=C.[Mg+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=NC1=CC3=NC(=C4[C@H](C(=C5C4=NC(=C5C)C=C6C(=C(C(=C2)N6)C(=O)OC)C=C)[O-])C(=O)OC)C(=C3C)/C=C/C(=O)[O-])C=C.[Mg+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 165 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 652.1808409 48 1 1 0 1 1 0 0 2 -1