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0.2601 -2.2518 0.7421 1.9717 2.1634 2.1634 -2.3473 -3.1902 -1.4172 -0.9544 3.0695 0.1319 3.0695 -0.872 -1.1615 0.3459 2.2391 0.9966 -1.0933 -4.8015 2.5558 -2.481 3.3071 -0.1241 -4.0775 -2.5873 -2.2009 3.9297 0.498 4.8015 -4.5501 -2.9402 0.011 1.0442 -0.9001 0.8801 -2.1626 -2.86 1.3436 2.1563 2.4328 2.1563 -1.6036 -1.4453 -0.5829 -4.7101 -5.4148 -4.893 2.6011 3.1742 2.5105 -2.3918 -3.0945 -2.5701 2.6932 3.3941 3.9209 -0.7301 0.0066 0.482 -4.3622 -4.6282 -3.7927 -2.637 -3.2054 -2.5377 -1.8623 -2.7203 -2.5395 4.5497 3.9273 3.3097 -0.0641 0.2363 1.06 5.1095 5.3397 4.4936 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 18 18 19 19 20 20 21 22 23 23 24 24 25 26 27 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 46 47 50 52 26 30 21 31 22 32 33 34 25 37 29 35 38 36 28 40 41 39 43 42 47 44 49 53 45 50 51 52 48 46 44 45 48 49 51 53 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1360 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C00000000000000000000000000000183060C183060C1830000183060015400001A00000000000E048098023206800004008002204200000208002020000088000688880D262284301A80302224C0110AA80780C0F00FA0000100001040004000020000208001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5,11,12,18,19,25,26,31,32,38,39-dodecamethoxydodecacyclo[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 4,5,11,12,18,19,25,26,31,32,38,39-dodecamethoxydodecacyclo[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 4,5,11,12,18,19,25,26,31,32,38,39-dodecamethoxydodecacyclo[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 4,5,11,12,18,19,25,26,31,32,38,39-dodecamethoxydodecacyclo[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 4,5,11,12,18,19,25,26,31,32,38,39-dodecamethoxydodecacyclo[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 4,5,11,12,18,19,25,26,31,32,38,39-dodecamethoxydodecacyclo[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/C53H48O12/c1-54-37-13-25-26(14-38(37)55-2)50-31-19-43(60-7)45(62-9)21-33(31)51-29-17-41(58-5)39(56-3)15-27(29)49(25)28-16-40(57-4)42(59-6)18-30(28)52(53(49,50)51,34-22-46(63-10)44(61-8)20-32(34)50)36-24-48(65-12)47(64-11)23-35(36)51/h13-24H,1-12H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LXPKSJKSUJBWIK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 8.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 876.31457696 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C53H48O12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 876.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C34C5=CC(=C(C=C5C67C38C2(C9=CC(=C(C=C96)OC)OC)C1=CC(=C(C=C1C8(C1=CC(=C(C=C41)OC)OC)C1=CC(=C(C=C71)OC)OC)OC)OC)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C34C5=CC(=C(C=C5C67C38C2(C9=CC(=C(C=C96)OC)OC)C1=CC(=C(C=C1C8(C1=CC(=C(C=C41)OC)OC)C1=CC(=C(C=C71)OC)OC)OC)OC)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 111 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 876.31457696 65 0 0 0 0 0 0 0 1 -1