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6.0798 4.5064 21.8438 22.0697 21.2786 19.4715 20.242 21.0331 20.3506 19.5595 23.7887 22.9976 4.472 18.6315 17.8404 8.1837 8.0336 7.1697 23.6802 24.4713 16.8038 17.5949 25.5078 24.7167 21.6771 22.2168 22.9079 18.239 18.7786 19.4697 4.9261 2.587 3.3777 25.282 16.9124 16.1213 11.2344 11.9237 11.3816 13.3656 14.1567 3.2977 2.4288 2.5469 14.8154 27.0155 27.3442 26.5313 25.1153 25.655 26.346 2.2396 1.4282 1.7604 14.8008 15.3404 16.0315 -0.1191 -4.4966 -3.603 -1.8832 -0.9662 -2.3492 4.4966 -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 -3.7362 2.7752 1.8414 -1.7355 2.7752 -1.3567 -2.6256 -0.834 -2.0236 -2.2026 -2.4141 -1.8121 -2.2351 1.5829 -0.5754 0.649 -1.6006 3.5929 -2.8371 0.3906 -1.9911 -2.4466 -3.6181 -3.1952 3.5806 -1.1809 -3.0486 -1.3891 -3.7217 -1.5682 0.9961 -1.7797 -1.1777 -0.7944 -2.658 -4.0411 -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 -1.8124 -1.715 2.0213 -1.1779 -1.0806 3.236 4.0999 3.9498 -3.2598 -3.3571 -2.4139 -2.5112 -2.0238 -1.9265 -3.5424 -4.2335 -3.6938 -3.1194 -3.8105 -3.2708 3.512 -1.7024 -1.6017 -3.2907 -0.9664 -0.8691 -4.3373 -3.7953 -3.1061 -1.9909 -2.0882 1.4895 1.3715 0.5026 -0.5623 -3.2288 -2.4159 -2.0873 -3.9654 -4.6565 -4.1168 -0.2226 -0.5548 -1.3662 -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 5 5 8 8 8 9 9 10 10 11 11 12 13 14 15 17 18 19 20 23 24 26 27 30 31 31 32 35 38 42 14 19 17 24 27 31 36 44 16 22 15 17 20 28 26 23 24 32 27 30 33 33 42 36 51 52 44 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 10 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 00000371F07FB8000000200000000000000000000001E2040810000000000000160000818000001E00000000000D0CA19E02028892081400A803ACF2CC008280202502200098213044D808247EC8B59186118864E000C8E947BCD9F39E80000000000000000000000000000001200001000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;methyl (3R,21S,22S)-11-ethyl-16-formyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-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 CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(3R,21S,22S)-11-ethyl-16-formyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-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>)-11-ethyl-16-formyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(<I>E</I>,7<I>R</I>,11<I>R</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)-11-ethyl-16-formyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-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)-11-ethyl-16-methanoyl-12,17,21,26-tetramethyl-4-oxidanylidene-22-[3-oxidanylidene-3-[(E,7R,11R)-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-16-formyl-4-keto-22-[3-keto-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-12,17,21,26-tetramethyl-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/C54H71N4O6.Mg/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3;/h24,26-32,35,39,50H,12-23,25H2,1-11H3,(H-,55,56,57,58,59,61);/q-1;+2/p-1/b33-24+;/t31-,32-,35+,39+,50-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QXWRYZIMSXOOPY-SKHCYZARSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 894.5145777 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C54H70MgN4O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 895.5 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=O)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=O)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](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 2021.10.14 114 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 894.5145777 65 5 5 0 1 1 0 0 2 -1