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1.4631 1.69 6.4645 6.1452 5.3286 11.1178 11.807 11.265 13.381 14.1781 14.6456 14.901 15.2996 16.6877 16.9146 16.0677 16.9882 16.5897 15.767 16.1656 17.7806 16.633 17.0316 18.7202 18.3217 18.4197 18.6466 17.7997 17.499 17.8976 19.5126 18.3556 18.9756 19.5956 20.1517 20.3786 19.5317 1.7094 -2.6076 -1.7373 -0.0175 5.2017 1.2717 -0.2283 1.7113 1.7113 0.4229 2.9996 1.0198 1.2718 2.4657 2.2136 -0.1427 0.1093 0.9882 2.4342 1.2404 2.1822 -0.1742 3.6281 3.5966 -1.0531 -0.6994 0.1093 3.3446 -1.0531 3.3446 0.7717 -1.61 4.507 4.507 0.7404 2.8191 2.7876 -1.8615 1.2717 -0.8181 5.3247 1.2404 5.3124 0.7717 6.2284 -1.856 0.7717 1.2717 0.7717 -0.2283 1.2716 -0.7284 -1.7284 -2.2284 -3.2284 -3.7284 -1.7284 -4.7284 -5.2284 -6.2284 -4.7284 0.6564 2.8224 0.6253 2.791 -0.1731 -0.3111 3.8038 3.7866 0.2968 0.2968 0.2654 0.2654 2.3258 3.1946 3.3125 3.2811 3.163 2.2942 -1.4966 -2.3627 -2.2264 1.7467 1.7467 4.9678 5.8317 5.6816 1.7773 1.5503 0.7034 5.9797 6.7964 6.4771 -2.4716 -1.9296 -1.2404 0.2967 0.2967 1.8917 -0.1207 -0.8109 0.7347 1.5816 1.8086 -0.836 -0.1458 -1.6207 -2.311 -2.5384 -3.1207 -3.811 -3.8361 -3.1458 -2.2653 -1.4184 -1.1914 -4.6207 -5.311 -5.5384 -6.2284 -6.8484 -6.2284 -5.2654 -4.4184 -4.1915 8 8 8 8 6 5 8 6 5 8 8 8 8 5 8 6 10 10 11 11 13 15 16 20 21 22 23 24 25 26 33 54 16 22 23 24 31 36 25 35 37 29 33 34 29 40 34 57 -2 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1800 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000000200000000000000000000001E2C58B1020408100000016004081E000001E00000000000D0CA19E02028892081400A803A4F24C008280202502200098213044D808247EC8B59186118864E000C8E947BCD9F39E80000000000000000000000000000001200001000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 magnesium;methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 magnesium;(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 magnesium;methyl (1<I>Z</I>,3<I>R</I>,9<I>Z</I>,11<I>R</I>,12<I>R</I>,13<I>Z</I>,19<I>Z</I>,21<I>S</I>,22<I>S</I>)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(<I>Z</I>,7<I>R</I>)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[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),9,13,15,17,19-octaene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 magnesium;methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 magnesium;methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-ethanoyl-11-ethyl-12,17,21,26-tetramethyl-4-oxidanylidene-22-[3-oxidanylidene-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 magnesium;(1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-keto-22-[3-keto-3-[(Z,7R)-3,7,11-trimethyldodec-2-enoxy]propyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C50H66N4O6.Mg/c1-12-34-29(6)36-25-41-43(33(10)55)31(8)38(52-41)23-37-30(7)35(19-20-42(56)60-22-21-28(5)18-14-17-27(4)16-13-15-26(2)3)47(53-37)45-46(50(58)59-11)49(57)44-32(9)39(54-48(44)45)24-40(34)51-36;/h21,23-27,29-30,34-35,46H,12-20,22H2,1-11H3,(H2-2,51,52,53,54,55,57);/q-2;+2/p-2/b28-21-,37-23-,40-24-;/t27-,29-,30+,34-,35+,46-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IPBBSCVFQJWHSD-ZBNZBKKMSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 840.4676275 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C50H64MgN4O6-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 841.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1C(C2=CC3=C(C(=C([N-]3)C=C4C(C(C(=C5C(C(=O)C6=C5[N-]C(=C6C)C=C1[N-]2)C(=O)OC)[N-]4)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)C)C)C)C(=O)C)C.[Mg+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@@H]\1[C@H](/C/2=C/C3=C(C(=C([N-]3)/C=C\4/[C@H]([C@@H](/C(=C/5\[C@H](C(=O)C6=C5[N-]C(=C6C)/C=C1\[N-]2)C(=O)OC)/[N-]4)CCC(=O)OC/C=C(/C)\CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C.[Mg+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 840.4676275 61 6 6 0 5 5 0 0 2 -1