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12.4093 4.3042 3.5359 9.6641 12.1505 7.6642 8.0447 13.841 5.995 4.9955 13.4222 14.1993 2.5368 7.0844 11.1727 5.4629 15.0316 14.7735 2 13.2377 16.0278 15.4937 6.7671 16.765 16.4961 5.2754 9.533 8.8733 9.4367 9.9975 7.6493 8.1657 4.1882 3.6643 4.5245 6.1692 10.5789 5.472 6.257 10.5236 11.3461 12.4139 3.9249 4.8193 10.1826 9.4178 12.6528 8.1069 7.2301 7.2216 8.6634 14.4488 13.8219 4.3978 2.2502 7.32 11.7096 10.8627 10.6358 5.0517 1.4769 1.6672 2.5231 12.7171 12.9009 13.7582 16.1819 15.3258 6.1482 6.7289 7.3859 17.3634 16.9324 1.3292 2.5848 -2.6316 -2.9129 -0.1966 -1.4664 3.3624 -0.3079 0.2862 -0.4885 0.0937 0.8398 -0.2098 1.5835 1.1074 -2.1275 -1.4434 -0.1058 -1.0605 -1.1841 2.0686 -2.6475 -1.2633 0.5482 2.3798 -2.3571 -1.6745 2.829 1.4138 2.2975 -2.8934 2.1821 -2.0793 -2.3772 0.6192 1.2485 -1.6314 -4.2284 4.2284 -3.9539 0.705 -0.255 -2.4751 -1.1475 0.9875 -0.999 -3.6297 0.2603 -0.7396 0.7068 0.4022 -0.8274 -0.2619 0.496 -2.7388 -2.1177 0.5073 -0.1777 -1.6583 -1.1854 2.6545 -3.0096 -3.1998 0.0795 0.0891 1.7598 -2.8475 -2.7022 3.1691 3.398 1.7773 2.7316 2.7401 1.8634 -2.9343 2.3044 2.8018 -2.2123 -1.0816 -4.8019 4.5384 4.7654 3.9184 -4.4179 -2.1423 -2.9982 -2.8079 -0.8108 -1.6681 -1.4843 1.588 -1.5959 -3.5916 -4.2485 -3.6678 0.4226 -1.1801 8 8 3 3 3 3 3 3 8 8 3 3 3 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 12 14 15 17 17 19 20 21 23 25 29 31 34 35 36 38 41 41 42 45 46 48 35 42 11 16 18 13 30 24 23 31 18 33 28 34 32 24 38 40 36 41 40 42 45 46 48 49 49 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1440 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB800000000000000000000000000000162C000003C78B162C000180058B1F400001E00000000000F2CE19E0632C8F30C1400A80324F24C0082802021022008D821B864981A60F2C091B1BF200866C001DCC807B8F9FF9F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (27Z)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (27Z)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (27<I>Z</I>)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.1<SUP>6,17</SUP>.1<SUP>24,28</SUP>.0<SUP>1,23</SUP>.0<SUP>3,21</SUP>.0<SUP>4,18</SUP>.0<SUP>7,15</SUP>.0<SUP>9,14</SUP>.0<SUP>23,30</SUP>.0<SUP>31,36</SUP>]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (27Z)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (27Z)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (27Z)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C41H48N4O4/c1-6-23-21-44-16-15-40-20-30-26-17-34-36-27(24-11-7-9-13-31(24)43(36)4)18-33(42(34)3)28(26)22-48-39(30,2)49-41(40)35(44)19-25(23)37(38(46)47-5)45(41)32-14-10-8-12-29(32)40/h6-14,25-26,28,30,33-35,37H,15-22H2,1-5H3/b23-6+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XXNYZYBYNFRERU-TXNBCWFRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 660.36755603 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C41H48N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 660.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC=C1CN2CCC34CC5C6CC7C8=C(CC(C6COC5(OC39C2CC1C(N9C1=CC=CC=C41)C(=O)OC)C)N7C)C1=CC=CC=C1N8C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C=C/1\CN2CCC34CC5C6CC7C8=C(CC(C6COC5(OC39C2CC1C(N9C1=CC=CC=C41)C(=O)OC)C)N7C)C1=CC=CC=C1N8C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 59.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 660.36755603 49 11 0 11 1 1 0 0 1 -1