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7.1405 5.9324 8.8725 5.4084 14.0687 5.4553 6.9816 14.0687 13.2026 14.0687 8.8725 9.7385 8.0065 14.9347 11.4706 10.6046 10.6046 7.1405 3.6764 9.7385 8.0065 14.0687 4.9927 11.4706 6.2744 13.2026 8.8725 13.2026 14.9347 14.9347 15.8007 14.9347 14.0687 15.8007 14.9347 4.8191 4.2267 3.8794 3.287 3.1133 2 9.4094 8.3356 9.2016 6.7494 10.0676 4.0054 7.4696 6.5482 6.0044 8.2619 8.6605 10.2755 14.6056 14.6056 5.0997 4.9475 5.811 6.5431 7.42 7.42 4.0054 13.2026 13.4581 13.8566 9.4285 10.2755 10.0485 7.6965 7.4696 8.3165 14.3978 11.2246 10.6046 9.9846 6.5205 7.1405 7.7605 3.9864 3.1394 3.3664 10.3585 9.7385 9.1185 8.6265 8.0065 7.3865 13.8566 13.4581 11.8691 11.0721 6.5844 5.7375 5.9644 9.4925 8.8725 8.2525 14.6247 15.4716 15.2447 12.3366 14.3147 14.9347 15.5547 16.1107 16.3377 15.4907 13.4581 13.8566 14.6056 15.4907 16.3377 16.1107 15.2447 15.4716 14.6247 5.294 4.3343 3.7717 2.812 2.6106 1.8923 1.3894 3 -1 1 0.5 -3 -0 1.5 -3 -0.5 1 -0 0.8078 -2 -1.5 1 1.5 -1.5 -1.5 -2 1 -2 -0.5 -3 2.5 -1.5 3 -1.5 -0.5 -0 1.5 -0 -0.5603 3 -2 -2 -1.0736 -1.2071 3 2.5 -3 1 -3.5 -3.5 -3.5 2.5 4 -2 -3 -0 -0.5 2.5 4 -0.2183 -1.5 1.5 -1.5 4 1.5 2.5 -4.5 -3 -0.5 -0 -2 4.5 0.7665 -0.861 1.1085 -0.519 0.4658 1.7926 -2.31 -2.69 2.19 -1.1015 3.31 -0.81 1.81 -0.4883 0.0555 3.1077 2.4174 1.19 -2.31 3.31 -0.5658 -1.4293 -1.5815 -1.6455 -1.6455 -0.7687 -1.81 3.12 -2.8923 -3.5826 -4.0369 -3.81 -2.9631 -2.9631 -3.81 -4.0369 -3.81 4 4.62 4 -3 -3.62 -3 0.5369 0.31 -0.5369 -0.5 0.12 -0.5 2.5 3.12 2.5 4.5826 3.8923 -1.025 -1.025 2.0369 1.81 0.9631 4 4.62 4 1.9631 2.19 3.0369 -2.62 -4.5 -5.12 -4.5 -3.5369 -2.69 -2.4631 0.1077 -0.5826 1.31 -2.5369 -2.31 -1.4631 3.9631 4.81 5.0369 1.165 -1.4716 1.7191 -0.9175 1.9002 2.4032 1.6849 5 6 6 6 3 5 5 6 3 8 8 8 8 8 8 21 24 25 26 28 30 35 38 39 53 53 66 67 68 69 23 33 32 46 49 51 40 59 58 66 67 68 69 70 70 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1900 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 9 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 (8S,14S,17S,25S,28R,29S)-28-ethyl-8-isobutyl-14-isopropyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-2-[(1S)-1-methylpropyl]-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 (8S,14S,17S,25S,28R,29S)-2-[(2S)-butan-2-yl]-28-ethyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-propan-2-yl-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 (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]-28-ethyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-propan-2-yl-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 (8S,14S,17S,25S,28R,29S)-2-[(2S)-butan-2-yl]-28-ethyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-propan-2-yl-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 (8S,14S,17S,25S,28R,29S)-2-[(2S)-butan-2-yl]-28-ethyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-propan-2-yl-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 (8S,14S,17S,25S,28R,29S)-28-ethyl-8-isobutyl-14-isopropyl-7,13,16,20,22,22,24,25,29-nonamethyl-2-[(1S)-1-methylpropyl]-17-p-anisyl-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/C51H82N8O12/c1-18-30(7)42-47(66)53-26-39(60)57(14)37(24-28(3)4)45(64)52-27-40(61)59(16)41(29(5)6)48(67)58(15)38(25-34-20-22-35(70-17)23-21-34)46(65)54-32(9)43(62)51(11,12)50(69)56(13)33(10)44(63)55-36(19-2)31(8)49(68)71-42/h20-23,28-33,36-38,41-42H,18-19,24-27H2,1-17H3,(H,52,64)(H,53,66)(H,54,65)(H,55,63)/t30-,31-,32?,33-,36+,37-,38-,41-,42?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MKKWMLGEOYGWEO-RZTYLXOMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 998.60522008 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C51H82N8O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 999.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1C(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 CC[C@@H]1[C@@H](C(=O)OC(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 2021.05.07 998.60522008 71 9 7 2 0 0 0 0 1 -1