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1.3935 2.4061 3.3739 3.0497 3.7071 4.5257 4.2115 4.4116 5.2302 4.916 1.5937 2.4122 2.098 3.0026 3.8212 3.507 4.7265 5.0507 2.2032 5 6 6 5 6 6 5 6 5 6 6 5 6 6 11 12 14 16 21 23 24 26 28 33 35 37 39 41 19 52 22 20 4 5 27 6 29 40 43 44 46 48 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1120 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C00000008000000000000000000000122400000000000000000000000000000001A00000800000D54A080020208000006008800A0D2080000000020200008080100004801101200010002400005C0000B010388E8FC8E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-19,21-dihydroxy-22-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyl-tetrahydrofuran-2-yl]-5-methyl-tetrahydrofuran-2-yl]-4,6,8,12,14,18,20-heptamethyl-11-oxido-9-oxo-docosa-10,16-dienoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-19,21-dihydroxy-22-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyl-2-oxolanyl]-5-methyl-2-oxolanyl]-4,6,8,12,14,18,20-heptamethyl-11-oxido-9-oxodocosa-10,16-dienoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;(4<I>R</I>,6<I>S</I>,8<I>S</I>,10<I>Z</I>,12<I>R</I>,14<I>R</I>,16<I>E</I>,18<I>R</I>,19<I>R</I>,20<I>S</I>,21<I>S</I>)-19,21-dihydroxy-22-[(2<I>S</I>,5<I>S</I>)-5-[(2<I>R</I>,5<I>S</I>)-5-[(1<I>R</I>)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-11-oxido-9-oxodocosa-10,16-dienoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-19,21-dihydroxy-22-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,6,8,12,14,18,20-heptamethyl-11-oxido-9-oxodocosa-10,16-dienoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-4,6,8,12,14,18,20-heptamethyl-22-[(2S,5S)-5-methyl-5-[(2R,5S)-5-methyl-5-[(1R)-1-oxidanylethyl]oxolan-2-yl]oxolan-2-yl]-11-oxidanidyl-19,21-bis(oxidanyl)-9-oxidanylidene-docosa-10,16-dienoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-19,21-dihydroxy-22-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyl-tetrahydrofuran-2-yl]-5-methyl-tetrahydrofuran-2-yl]-9-keto-4,6,8,12,14,18,20-heptamethyl-11-oxido-docosa-10,16-dienoate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C41H72O9.Ca/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42;/h11,13,24-33,36-37,39,42-43,45,48H,12,14-23H2,1-10H3,(H,46,47);/q;+2/p-2/b13-11+,34-24-;/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WKRWUYKLUMMAKG-WYGBAUISSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 746.4645747 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C41H70CaO9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 747.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CCC(=O)[O-])CC(C)CC(C)C(=O)C=C(C(C)CC(C)CC=CC(C)C(C(C)C(CC1CCC(O1)(C)C2CCC(O2)(C)C(C)O)O)O)[O-].[Ca+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H](CCC(=O)[O-])C[C@H](C)C[C@H](C)C(=O)/C=C(/[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@H]([C@@H](C)[C@H](C[C@@H]1CC[C@@](O1)(C)[C@H]2CC[C@@](O2)(C)[C@@H](C)O)O)O)\[O-].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 159 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 746.4645747 51 14 14 0 2 2 0 0 2 -1