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4.0427 3.2517 1.4793 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 9 10 11 11 12 13 14 15 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 36 39 13 18 14 19 16 20 10 24 21 12 22 23 29 28 17 27 26 25 30 31 32 39 33 34 40 36 35 38 37 41 41 37 35 34 38 40 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 852 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07C0000000000000000000000000000000183060C183060C1830000183060015400001800000000000E008018003000800000008002204200000200002000000888000000880820228011108020002080000888070080C00F80000000001000000000000000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dodecacyclo[13.13.6.68,22.115,22.02,7.09,14.016,21.023,28.029,34.01,35.08,35.036,41]hentetraconta-2,4,6,9,11,13,16,18,20,23,25,27,29,31,33,36,38,40-octadecaene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dodecacyclo[13.13.6.68,22.115,22.02,7.09,14.016,21.023,28.029,34.01,35.08,35.036,41]hentetraconta-2,4,6,9,11,13,16,18,20,23,25,27,29,31,33,36,38,40-octadecaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dodecacyclo[13.13.6.6<SUP>8,22</SUP>.1<SUP>15,22</SUP>.0<SUP>2,7</SUP>.0<SUP>9,14</SUP>.0<SUP>16,21</SUP>.0<SUP>23,28</SUP>.0<SUP>29,34</SUP>.0<SUP>1,35</SUP>.0<SUP>8,35</SUP>.0<SUP>36,41</SUP>]hentetraconta-2,4,6,9,11,13,16,18,20,23,25,27,29,31,33,36,38,40-octadecaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dodecacyclo[13.13.6.68,22.115,22.02,7.09,14.016,21.023,28.029,34.01,35.08,35.036,41]hentetraconta-2,4,6,9,11,13,16,18,20,23,25,27,29,31,33,36,38,40-octadecaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dodecacyclo[13.13.6.68,22.115,22.02,7.09,14.016,21.023,28.029,34.01,35.08,35.036,41]hentetraconta-2,4,6,9,11,13,16,18,20,23,25,27,29,31,33,36,38,40-octadecaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dodecacyclo[13.13.6.68,22.115,22.02,7.09,14.016,21.023,28.029,34.01,35.08,35.036,41]hentetraconta-2,4,6,9,11,13,16,18,20,23,25,27,29,31,33,36,38,40-octadecaene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C41H24/c1-2-14-26-25(13-1)37-27-15-3-5-17-29(27)39-33-21-9-7-19-31(33)38(26)32-20-8-10-22-34(32)40(41(37,38)39,30-18-6-4-16-28(30)37)36-24-12-11-23-35(36)39/h1-24H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UCZDRLAIZMPLNB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 9.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 516.187800766 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C41H24 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 516.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C34C5=CC=CC=C5C67C38C2(C9=CC=CC=C96)C1=CC=CC=C1C8(C1=CC=CC=C41)C1=CC=CC=C71 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C34C5=CC=CC=C5C67C38C2(C9=CC=CC=C96)C1=CC=CC=C1C8(C1=CC=CC=C41)C1=CC=CC=C71 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 516.187800766 41 0 0 0 0 0 0 0 1 -1