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55 65 60 123 58 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 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 6.6129 8.011 10.3151 10.5207 13.0207 11.978 8.0994 6.6504 6.6181 5.1995 9.5825 9.5825 8.6794 8.3903 10.381 7.4242 8.9285 8.6471 7.1334 7.9404 10.3783 6.1672 5.8764 11.3016 8.3579 7.4242 9.9214 7.1011 5.5786 5.8442 4.9426 6.135 12.1001 22.4146 4.6519 21.6161 18.9764 20.6955 19.897 4.9104 23.3352 3.7182 4.6519 7.6767 18.1779 3.7182 24.1337 17.2573 5.5423 25.0543 22.2925 18.8543 2.9223 25.8528 16.4588 11.308 2.9223 13.8192 15.5382 14.7397 2 26.7734 25.7307 5.9434 15.4161 9.4693 9.4651 9.9274 10.7185 9.2563 10.7537 10.8716 10.0028 11.7551 10.964 8.7944 5.0774 5.2136 6.0798 4.5064 21.8438 22.0697 21.2786 19.4715 20.242 21.0331 20.3506 19.5595 4.472 23.7887 22.9976 8.1837 8.0336 7.1697 18.6315 17.8404 23.6802 24.4713 16.8038 17.5949 25.5078 24.7167 21.6771 22.2168 22.9079 4.9261 18.239 18.7786 19.4697 2.587 3.3777 25.282 16.9124 16.1213 11.2344 11.9237 11.3816 3.2977 2.4288 2.5469 13.3656 14.1567 14.8154 2.2396 1.4282 1.7604 27.0155 27.3442 26.5313 25.1153 25.655 26.346 6.5596 5.5759 14.8008 15.3404 16.0315 -0.1191 -4.4966 -3.603 -1.8832 -0.9662 -2.3492 -0.0924 -1.4139 1.229 -0.0924 -0.5432 0.4228 -0.8017 -1.7355 -1.1452 -1.994 -2.565 0.6814 -2.9278 -3.4991 1.0284 -2.9278 -2.0263 -0.7547 1.5829 1.8737 -2.6837 2.7752 -3.7362 1.8414 -1.7355 2.7752 -1.3567 -2.6256 -0.834 -2.0236 -2.2026 -2.4141 -1.8121 1.5829 -2.2351 -0.5754 0.649 3.5929 -1.6006 0.3906 -2.8371 -1.9911 3.5806 -2.4466 -3.6181 -3.1952 -1.1809 -3.0486 -1.3891 -3.7217 0.9961 -1.5682 -1.7797 -1.1777 -0.7944 -2.658 -4.0411 4.4966 -2.7722 -1.1528 1.0316 -1.5679 -1.6653 -2.0388 0.535 1.4039 1.5218 -0.332 -0.2346 2.0232 -3.3713 -4.2374 -4.1011 -2.1761 -2.8677 -1.6009 -1.5035 -2.5759 -2.8368 -2.9342 -1.3894 -1.2921 2.0213 -1.8124 -1.715 3.236 4.0999 3.9498 -1.1779 -1.0806 -3.2598 -3.3571 -2.4139 -2.5112 -2.0238 -1.9265 -3.5424 -4.2335 -3.6938 3.512 -3.1194 -3.8105 -3.2708 -1.7024 -1.6017 -3.2907 -0.9664 -0.8691 -4.3373 -3.7953 -3.1061 1.4895 1.3715 0.5026 -1.9909 -2.0882 -0.5623 -0.2226 -0.5548 -1.3662 -3.2288 -2.4159 -2.0873 -3.9654 -4.6565 -4.1168 4.5652 4.996 -2.6965 -3.3875 -2.8479 8 8 8 8 8 8 8 8 6 5 8 8 8 5 8 8 8 8 8 8 8 8 8 8 3 3 8 7 7 8 8 9 9 10 10 11 12 13 14 16 17 18 19 22 23 25 26 28 30 30 31 34 37 40 13 18 16 23 26 30 35 43 15 21 14 16 19 27 25 22 23 31 26 28 32 32 40 35 51 52 43 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2130 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 22 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB8000000200000000000000000000001E2040810000000000000160000818000001E00000000000D0CA19E02028892081400A803A4F24C008280202502200898213044D808247EC8B59186118864E000C8E947BCD9F39E80000000000000000000000000000001200001000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;methyl (3R,21S,22S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-16-vinyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(3R,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;methyl (3<I>R</I>,21<I>S</I>,22<I>S</I>)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(<I>E</I>)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.1<SUP>5,8</SUP>.1<SUP>10,13</SUP>.1<SUP>15,18</SUP>.0<SUP>2,6</SUP>]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxidanylidene-22-[3-oxidanylidene-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(3R,21S,22S)-11-ethyl-4-keto-22-[3-keto-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-12,17,21,26-tetramethyl-16-vinyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32?,33?,37-,41-,51+;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ATNHDLDRLWWWCB-WJQLOWBJSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 892.5353131 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C55H72MgN4O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 893.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(C(C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)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([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C.[Mg+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 892.5353131 65 5 3 2 1 1 0 0 2 -1