11384163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 29 31 6 7 8 17 5 9 10 18 12 13 14 19 11 15 16 20 6 7 33 10 34 9 35 9 10 36 37 38 12 13 39 16 40 15 41 15 16 42 43 44 21 45 22 46 23 47 24 48 25 49 26 50 27 51 28 52 29 31 30 32 30 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 3 3 3 3 1 1 17 1 45 21 25 49 1 1 18 2 46 22 26 50 1 1 19 3 47 23 27 51 1 1 20 4 48 24 28 52 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8.6709 6.891 4.1735 3.0529 6.4885 8.2498 7.4039 8.6108 7.8064 7.6412 3.763 2.6436 4.4759 3.0529 3.76 2.3458 8.8729 6.0553 4.9677 2.7226 8.8408 5.197 5.8209 2.6199 8.5768 4.3806 6.6691 2.7526 8.1008 7.4486 3.6673 3.1107 5.9107 8.7526 7.6288 9.1584 8.2898 7.2679 3.9228 2.2043 5.075 2.8918 4.1975 1.7471 9.4898 5.7985 4.8122 2.1047 9.4513 5.0869 5.8342 2 -0.9052 -2.6785 2.9496 1.8332 -3.5939 -1.6539 -3.9964 -2.4921 -3.081 -2.2602 1.1173 1.4197 1.8303 3.2474 2.5403 2.5403 -0.0703 -2.8774 3.277 1.0402 0.7881 -2.842 3.3765 0.1874 1.6056 -2.575 3.2407 -0.6613 2.3207 2.8797 -2.0964 -1.4421 -3.8188 -2.0165 -4.5742 -2.783 -3.4691 -1.7651 0.5183 0.9822 1.6704 3.8461 2.9796 2.7014 -0.1322 -3.4417 3.8772 1.0915 0.896 -3.4522 3.9964 0.1765 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1210 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 00000371E07C000000000000000000000000000060C000000000000000000000000000000000001800000000000F00800000000000000000C010204200000000002000000808000000080000020000000000000080000800030080C00F80000000000000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z,8Z,18Z,24Z)-undecacyclo[26.4.0.01,30.010,13.010,15.011,16.012,17.014,17.026,29.026,31.027,32]dotriaconta-2,8,18,24-tetraen-4,6,20,22-tetrayne IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z,8Z,18Z,24Z)-undecacyclo[26.4.0.01,30.010,13.010,15.011,16.012,17.014,17.026,29.026,31.027,32]dotriaconta-2,8,18,24-tetraen-4,6,20,22-tetrayne IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>Z</I>,8<I>Z</I>,18<I>Z</I>,24<I>Z</I>)-undecacyclo[26.4.0.0<SUP>1,30</SUP>.0<SUP>10,13</SUP>.0<SUP>10,15</SUP>.0<SUP>11,16</SUP>.0<SUP>12,17</SUP>.0<SUP>14,17</SUP>.0<SUP>26,29</SUP>.0<SUP>26,31</SUP>.0<SUP>27,32</SUP>]dotriaconta-2,8,18,24-tetraen-4,6,20,22-tetrayne IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z,8Z,18Z,24Z)-undecacyclo[26.4.0.01,30.010,13.010,15.011,16.012,17.014,17.026,29.026,31.027,32]dotriaconta-2,8,18,24-tetraen-4,6,20,22-tetrayne IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z,8Z,18Z,24Z)-undecacyclo[26.4.0.01,30.010,13.010,15.011,16.012,17.014,17.026,29.026,31.027,32]dotriaconta-2,8,18,24-tetraen-4,6,20,22-tetrayne IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z,8Z,18Z,24Z)-undecacyclo[26.4.0.01,30.010,13.010,15.011,16.012,17.014,17.026,29.026,31.027,32]dotriaconta-2,8,18,24-tetraen-4,6,20,22-tetrayne InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H20/c1-2-6-10-14-30-23-26-24(30)28-25(30)27(23)32(26,28)16-12-8-4-3-7-11-15-31-20-17-21(31)19-22(31)18(20)29(17,19)13-9-5-1/h9-28H/b13-9-,14-10-,15-11-,16-12- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VDFDBIFYCQNLTN-NONDJZLBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.156500638 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H20 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC23C4C5C2C6C3C4C56C=CC#CC#CC=CC78C9C2C7C3C8C9C23C=CC#CC#C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C\1=C\C23C4C5C2C6C5(C4C36)/C=C\C#CC#C/C=C\C78C9C2C7C3C2(C9C83)/C=C\C#CC#C1 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 2021.10.14 404.156500638 32 0 0 0 4 4 0 0 1 -1