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43 56 56 67 68 69 70 25 38 26 39 47 50 85 58 44 67 68 69 70 71 71 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1920 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC00000000000000000000000000000000000000300000000000000000010000001E00100000000F3CE19806320E83C004008802A1D21802020800202000088881CE08880E663A8CB13F97302026D61198A8079CC8A08F20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,8S,14S,17S,25S,28R,29S)-8-isobutyl-14-isopropyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-2-[(1S)-1-methylpropyl]-28-propyl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,8S,14S,17S,25S,28R,29S)-2-[(2S)-butan-2-yl]-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-propan-2-yl-28-propyl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,8<I>S</I>,14<I>S</I>,17<I>S</I>,25<I>S</I>,28<I>R</I>,29<I>S</I>)-2-[(2<I>S</I>)-butan-2-yl]-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-propan-2-yl-28-propyl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,8S,14S,17S,25S,28R,29S)-2-[(2S)-butan-2-yl]-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-propan-2-yl-28-propyl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,8S,14S,17S,25S,28R,29S)-2-[(2S)-butan-2-yl]-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-propan-2-yl-28-propyl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,8S,14S,17S,25S,28R,29S)-8-isobutyl-14-isopropyl-7,13,16,20,22,22,24,25,29-nonamethyl-2-[(1S)-1-methylpropyl]-17-p-anisyl-28-propyl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-pentaquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C52H84N8O12/c1-18-20-37-32(8)50(69)72-43(31(7)19-2)48(67)54-27-40(61)58(14)38(25-29(3)4)46(65)53-28-41(62)60(16)42(30(5)6)49(68)59(15)39(26-35-21-23-36(71-17)24-22-35)47(66)55-33(9)44(63)52(11,12)51(70)57(13)34(10)45(64)56-37/h21-24,29-34,37-39,42-43H,18-20,25-28H2,1-17H3,(H,53,65)(H,54,67)(H,55,66)(H,56,64)/t31-,32-,33?,34-,37+,38-,39-,42-,43-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BNVLXJXRCARHAN-KJYYPGTOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1012.62087014 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C52H84N8O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1013.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1C(C(=O)OC(C(=O)NCC(=O)N(C(C(=O)NCC(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)C(C(=O)N(C(C(=O)N1)C)C)(C)C)C)CC2=CC=C(C=C2)OC)C)C(C)C)C)CC(C)C)C)C(C)CC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC[C@@H]1[C@@H](C(=O)O[C@H](C(=O)NCC(=O)N([C@H](C(=O)NCC(=O)N([C@H](C(=O)N([C@H](C(=O)NC(C(=O)C(C(=O)N([C@H](C(=O)N1)C)C)(C)C)C)CC2=CC=C(C=C2)OC)C)C(C)C)C)CC(C)C)C)[C@@H](C)CC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 250 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1012.62087014 72 9 8 1 0 0 0 0 1 -1