70661526 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 82 83 84 85 86 87 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 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 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 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 35 36 37 11 35 22 77 26 87 26 7 9 14 15 8 11 17 19 10 38 39 12 40 41 24 26 42 13 43 44 25 45 16 46 47 18 48 49 27 28 50 51 52 20 53 54 29 30 21 55 56 57 58 59 23 60 61 22 62 63 23 64 65 66 67 68 69 70 71 72 31 73 32 74 33 75 34 76 36 78 36 79 37 80 37 81 82 83 84 85 86 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 2 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 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 5 7 9 14 15 3 1 6 8 11 17 19 3 1 9 5 24 26 42 3 1 11 1 6 25 45 3 1 22 2 21 23 64 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 82 83 84 85 86 87 13.5981 7.732 2.866 2 3.732 12.7321 4.732 12.2321 3.732 5.232 13.5981 11.2321 6.232 3.732 2.732 10.7321 13.2321 6.732 11.866 9.732 7.732 8.232 9.232 4.5981 14.4641 2.866 4.5981 2.866 14.2321 12.7321 4.5981 2.866 14.7321 13.2321 14.4641 3.732 14.2321 4.6244 5.3147 12.8147 12.1244 3.732 5.3397 4.6494 13.0611 10.6494 11.3397 6.8147 6.1244 2.732 2.112 2.732 11.3147 10.6244 6.1494 6.8397 11.556 11.3291 12.176 9.1494 9.8397 8.3147 7.6244 7.612 9.8147 9.1244 4.9081 5.135 4.2881 14.1541 15.001 14.7741 5.135 2.3291 14.5421 12.1121 8.042 5.135 2.3291 15.3521 12.9221 14.7741 15.001 14.1541 3.732 14.5421 2.3291 -0.338 -0.106 4.1261 2.6261 1.6261 -1.838 1.6261 -0.972 2.6261 2.4921 -1.338 -0.972 2.4921 0.6261 1.6261 -0.106 -2.704 1.6261 -2.338 -0.106 1.6261 0.7601 0.7601 3.1261 -1.838 3.1261 0.1261 0.1261 -2.704 -3.5701 -0.8739 -0.8739 -3.5701 -4.4361 0.162 -1.3739 -4.4361 1.0155 1.414 -0.7599 -0.3614 3.2461 3.1027 2.7042 -1.028 -1.184 -1.5826 2.7042 3.1027 2.2461 1.6261 1.0061 0.1061 0.5046 1.414 1.0155 -1.8011 -2.648 -2.875 -0.318 -0.7165 1.8381 2.2367 0.7601 0.9721 1.3706 2.5892 3.4361 3.663 -2.375 -2.148 -1.3011 0.4361 0.4361 -2.1671 -3.5701 -0.6429 -1.1839 -1.1839 -3.5701 -4.973 -0.3749 0.472 0.6989 -1.9939 -4.973 4.4361 3 3 3 3 8 8 8 8 3 8 8 8 8 8 8 8 8 5 6 9 11 14 14 17 17 22 27 28 29 30 31 32 33 34 15 19 24 25 27 28 29 30 2 31 32 33 34 36 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 624 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 00000371F07C3800000000000000000000000000000000000000306000000000000000014000001A00000800000F14A09802320880000600880220D2080002000020000008880100008808303280111080600024C00108880788C8E08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-hydroxy-16-methoxy-2,3,15-trimethyl-3,15-diphenyl-heptadecanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-hydroxy-16-methoxy-2,3,15-trimethyl-3,15-diphenylheptadecanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-hydroxy-16-methoxy-2,3,15-trimethyl-3,15-diphenylheptadecanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-hydroxy-16-methoxy-2,3,15-trimethyl-3,15-diphenylheptadecanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 16-methoxy-2,3,15-trimethyl-9-oxidanyl-3,15-diphenyl-heptadecanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-hydroxy-16-methoxy-2,3,15-trimethyl-3,15-diphenyl-heptadecanoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H50O4/c1-26(31(35)36)32(3,28-18-10-6-11-19-28)24-16-8-14-22-30(34)23-15-9-17-25-33(4,27(2)37-5)29-20-12-7-13-21-29/h6-7,10-13,18-21,26-27,30,34H,8-9,14-17,22-25H2,1-5H3,(H,35,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ISDHJOIQHUUVMJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 510.37091007 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H50O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 510.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)O)C(C)(CCCCCC(CCCCCC(C)(C1=CC=CC=C1)C(C)OC)O)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)O)C(C)(CCCCCC(CCCCCC(C)(C1=CC=CC=C1)C(C)OC)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 2021.05.07 510.37091007 37 5 0 5 0 0 0 0 1 -1