70661525 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 8 8 8 8 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 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 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 28 28 29 29 30 30 31 31 32 33 33 34 34 35 18 73 20 76 27 81 27 6 7 11 13 9 36 37 20 22 38 10 12 21 23 14 39 40 15 41 42 25 26 24 27 43 44 45 46 16 47 48 17 49 50 18 51 52 19 53 54 19 55 56 57 58 59 28 29 60 61 62 63 64 65 66 67 68 30 69 31 70 33 71 34 72 32 74 32 75 77 35 78 35 79 80 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 5 6 7 11 13 3 1 7 5 20 22 38 3 1 8 10 12 21 23 3 1 12 8 24 27 43 3 1 18 1 16 19 55 3 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 8.232 12.9641 2.866 2 11.2321 10.7321 12.0981 3.732 9.732 4.732 11.7321 3.732 10.366 9.232 5.232 8.232 6.232 7.732 6.732 12.0981 3.732 12.9641 2.732 4.5981 11.2321 12.7321 2.866 4.5981 2.866 11.7321 13.2321 12.7321 4.5981 2.866 3.732 10.6244 11.3147 12.0981 9.8397 9.1494 4.6244 5.3147 3.732 10.676 9.8291 10.056 9.1244 9.8147 5.3397 4.6494 8.3397 7.6494 6.1244 6.8147 8.352 6.8397 6.1494 11.4875 11.886 13.2741 13.501 12.6541 2.732 2.112 2.732 4.9081 5.135 4.2881 10.6121 13.0421 5.135 2.3291 8.852 11.4221 13.8521 12.9641 13.0421 5.135 2.3291 3.732 3.403 -1.0981 0.366 0.5359 -0.9641 2.366 1.5 1.866 -1.9641 1.5 -1.9641 3.232 -0.9641 2.866 0.634 -1.0981 0.634 -1.0981 -0.2321 -0.2321 0.866 -2.9641 2.366 -1.9641 -0.4641 4.0981 3.232 -0.4641 -3.4641 -3.4641 4.9641 4.0981 4.9641 -4.4641 -4.4641 -4.9641 0.8894 1.288 2.486 2.1106 1.712 -2.5747 -2.1761 -0.3441 3.403 3.176 2.3291 0.0234 0.4219 -0.4875 -0.886 1.2446 0.846 -1.7087 -1.3101 -0.2321 0.3785 -0.02 0.9737 0.2834 1.8291 2.676 2.903 -1.3441 -1.9641 -2.5841 -1.001 -0.1541 0.0728 4.0981 2.6951 -3.1541 -3.1541 -1.0981 5.501 4.0981 -0.254 5.501 -4.7741 -4.7741 -5.5841 0.8459 3 3 3 8 8 3 3 8 8 8 8 8 8 8 8 8 8 5 7 8 11 11 12 18 21 21 25 26 28 29 30 31 33 34 13 22 23 25 26 24 1 28 29 30 31 33 34 32 32 35 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 595 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783800000000000000000000000000000000000000306000000000000000014000001A00000800000F14A09802320880000200880220D2080002000020000008880100008808303280111080600024800008880788C8E08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8,15-dihydroxy-2,3,13,14-tetramethyl-3,13-diphenyl-pentadecanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8,15-dihydroxy-2,3,13,14-tetramethyl-3,13-diphenylpentadecanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8,15-dihydroxy-2,3,13,14-tetramethyl-3,13-diphenylpentadecanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8,15-dihydroxy-2,3,13,14-tetramethyl-3,13-diphenylpentadecanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,3,13,14-tetramethyl-8,15-bis(oxidanyl)-3,13-diphenyl-pentadecanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8,15-dihydroxy-2,3,13,14-tetramethyl-3,13-diphenyl-pentadecanoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H46O4/c1-24(23-32)30(3,26-15-7-5-8-16-26)21-13-11-19-28(33)20-12-14-22-31(4,25(2)29(34)35)27-17-9-6-10-18-27/h5-10,15-18,24-25,28,32-33H,11-14,19-23H2,1-4H3,(H,34,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IGWUHCRNPCWBBV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.33960994 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H46O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CO)C(C)(CCCCC(CCCCC(C)(C1=CC=CC=C1)C(C)C(=O)O)O)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CO)C(C)(CCCCC(CCCCC(C)(C1=CC=CC=C1)C(C)C(=O)O)O)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.33960994 35 5 0 5 0 0 0 0 1 -1