70661514 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 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 29 29 30 30 31 31 32 32 33 34 35 35 35 14 71 20 35 28 81 28 7 18 19 21 8 20 22 23 9 36 37 10 38 39 11 40 41 12 42 43 13 44 45 15 46 47 16 48 49 16 17 52 17 50 51 53 54 55 56 28 57 58 24 25 59 60 61 62 63 26 27 64 65 66 29 67 30 68 31 69 32 70 33 72 33 73 34 74 34 75 76 77 78 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 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 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 5 7 18 19 21 3 1 6 8 20 22 23 3 1 14 1 16 17 52 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 7.732 13.5981 2.866 2 3.732 12.7321 4.732 12.2321 5.232 11.2321 6.232 10.7321 6.732 8.232 9.732 7.732 9.232 3.732 3.732 13.5981 2.732 13.2321 11.866 4.5981 2.866 12.7321 14.2321 2.866 4.5981 2.866 13.2321 14.7321 3.732 14.2321 14.4641 4.6244 5.3147 12.1244 12.8147 5.3397 4.6494 11.3397 10.6494 6.1244 6.8147 10.6244 11.3147 6.8397 6.1494 9.8397 9.1494 8.542 7.6244 8.3147 9.1244 9.8147 4.3426 3.9441 14.2087 13.8101 2.732 2.112 2.732 12.176 11.3291 11.556 5.135 2.3291 12.1121 14.5421 8.042 5.135 2.3291 12.9221 15.3521 3.732 14.5421 14.1541 15.001 14.7741 3.403 1.067 1.299 0.1029 -1.3971 -2.3971 2.799 -2.3971 1.933 -1.5311 1.933 -1.5311 1.067 -0.6651 0.201 1.067 -0.6651 0.201 -1.3971 -3.3971 2.299 -2.3971 3.6651 3.299 -3.8971 -3.8971 4.5311 3.6651 -0.8971 -4.8971 -4.8971 5.3971 4.5311 -5.3971 5.3971 0.799 -3.0077 -2.6092 1.3224 1.721 -0.9205 -1.319 2.5436 2.1451 -2.1417 -1.7431 0.4564 0.8549 -0.0545 -0.453 1.6776 1.279 0.7379 -1.2756 -0.8771 -0.4096 -0.0111 -1.5048 -0.8145 2.1914 2.8816 -1.7771 -2.3971 -3.0171 3.836 3.609 2.7621 -3.5871 -3.5871 4.5311 3.1281 1.6039 -5.2071 -5.2071 5.934 4.5311 -6.0171 5.934 0.2621 0.489 1.336 0.4129 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 5 6 14 19 19 22 22 24 25 26 27 29 30 31 32 21 23 1 24 25 26 27 29 30 31 32 33 33 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 566 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783800000000000000000000000000000000000000306000000000000000014000001A00000800000E14A09802320880000600880220D2080002000020000008880100008808303280111080600024C00108880788C8E08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-hydroxy-16-methoxy-3,15-dimethyl-3,15-diphenyl-hexadecanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-hydroxy-16-methoxy-3,15-dimethyl-3,15-diphenylhexadecanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-hydroxy-16-methoxy-3,15-dimethyl-3,15-diphenylhexadecanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-hydroxy-16-methoxy-3,15-dimethyl-3,15-diphenylhexadecanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 16-methoxy-3,15-dimethyl-9-oxidanyl-3,15-diphenyl-hexadecanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-hydroxy-16-methoxy-3,15-dimethyl-3,15-diphenyl-palmitic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H46O4/c1-30(24-29(33)34,26-16-8-4-9-17-26)22-14-6-12-20-28(32)21-13-7-15-23-31(2,25-35-3)27-18-10-5-11-19-27/h4-5,8-11,16-19,28,32H,6-7,12-15,20-25H2,1-3H3,(H,33,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XZXIBXZBXMUUME-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(CCCCCC(CCCCCC(C)(COC)C1=CC=CC=C1)O)(CC(=O)O)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCCCCC(CCCCCC(C)(COC)C1=CC=CC=C1)O)(CC(=O)O)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.33960994 35 3 0 3 0 0 0 0 1 -1