67446 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 27 28 29 29 30 31 31 32 2 3 5 4 6 7 11 8 12 9 13 10 14 8 15 16 10 17 18 19 21 20 22 19 23 20 24 25 29 26 30 27 31 28 32 33 34 25 35 26 36 27 37 28 38 39 40 41 42 30 43 44 32 45 46 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 2 1 2 2 2 1 2 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 2 1 1 2 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 4.7177 5.5837 3.8077 5.5998 4.7177 6.4498 3.7997 4.7018 5.5837 6.4498 2.9684 6.4769 3.8595 7.3092 2.8847 4.7278 5.5936 7.3206 2.994 7.3227 2.0421 6.5271 3.846 8.1917 2 5.6466 4.7189 8.1974 2.8908 3.7742 6.4396 7.324 2.4633 7.8656 1.5195 7.0772 3.3062 8.7256 1.4521 5.6693 4.7178 8.7349 2.3538 3.7537 6.4279 7.8608 0.2817 -0.2183 -0.2251 -1.2598 1.2817 0.2817 -1.2667 -1.7875 1.7817 1.2817 0.3031 -1.7225 1.7787 -0.213 -1.7649 -2.829 2.793 1.7959 1.2945 -1.2046 -0.1737 -2.7631 2.7898 0.2809 -1.2147 -3.3201 3.3004 1.2921 -2.7886 -3.3061 3.3201 2.8146 1.615 -1.504 0.1597 -3.049 3.0947 -0.0342 -1.5048 -3.9397 3.9204 1.6012 -3.0985 -3.9257 3.94 3.1248 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 8 8 8 8 8 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 22 23 24 29 31 2 3 5 4 6 7 11 8 12 9 13 10 14 8 15 16 10 17 18 19 21 20 22 19 23 20 24 25 29 26 30 27 31 28 32 25 26 27 28 30 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 696 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 00000371C07C00000000000000000000000000000000000000003060C1830000000000C15400001800000000000C008018003000C00000008002204200000200002000000888000000880820228011108020002080000888070080C00EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ovalene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ovalene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ovalene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ovalene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ovalene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ovalene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H14/c1-2-16-6-10-20-14-22-12-8-18-4-3-17-7-11-21-13-19-9-5-15(1)23-24(16)28(20)32-30(22)26(18)25(17)29(21)31(32)27(19)23/h1-14H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LSQODMMMSXHVCN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 10 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.109550447 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H14 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C3C4=C1C=CC5=CC6=C7C8=C(C=CC9=C8C1=C(C=C9)C=C(C3=C1C7=C54)C=C2)C=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C3C4=C1C=CC5=CC6=C7C8=C(C=CC9=C8C1=C(C=C9)C=C(C3=C1C7=C54)C=C2)C=C6 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 2021.10.14 398.109550447 32 0 0 0 0 0 0 0 1 -1