3503 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 8 8 8 8 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 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 4 5 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 23 24 25 25 26 26 27 28 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 38 21 61 22 62 27 65 28 66 29 67 30 68 37 38 10 17 21 18 22 13 15 23 14 16 24 21 25 22 26 19 27 20 28 23 31 24 32 33 34 39 35 36 40 41 42 29 37 30 38 29 30 55 56 57 58 59 60 43 44 45 46 47 48 49 50 51 52 53 54 63 64 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 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 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 6.0174 8.7167 2.5369 12.1972 2.5369 12.1972 3.403 11.3312 6.935 7.7991 5.135 9.5991 5.135 9.5991 4.269 10.4651 6.935 7.7991 4.269 10.4651 6.029 8.7052 6.029 8.7052 4.269 10.4651 3.403 11.3312 3.403 11.3312 7.7991 6.935 3.403 5.135 11.3312 9.5991 4.269 10.4651 4.269 11.0021 6.0218 8.7124 3.713 2.866 3.093 5.445 5.672 4.825 11.0212 11.8681 11.6412 9.2891 9.0622 9.9091 8.1112 8.3348 7.487 6.623 6.3993 7.2471 5.4769 9.2572 4.8059 9.9282 2 12.7341 2 12.7341 -1.2621 1.2621 1.7725 -1.7725 -0.2275 0.2275 -1.7275 1.7275 0.2517 -0.2517 1.2725 -1.2725 0.2725 -0.2725 1.7725 -1.7725 1.2933 -1.2933 2.7725 -2.7725 -0.2622 0.2622 1.8071 -1.8071 -0.2275 0.2275 1.2725 -1.2725 0.2725 -0.2725 1.7966 -1.7966 3.2725 3.2725 -3.2725 -3.2725 -1.2275 1.2275 3.3925 -2.4625 2.4271 -2.4271 3.8094 3.5825 2.7356 2.7356 3.5825 3.8094 -3.8094 -3.5825 -2.7356 -2.7356 -3.5825 -3.8094 1.2609 2.1087 2.3324 -1.2609 -2.1087 -2.3324 -1.5659 1.5659 -1.5375 1.5375 1.4625 -1.4625 0.0825 -0.0825 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 25 26 27 28 17 21 18 22 13 15 23 14 16 24 21 25 22 26 27 28 23 24 29 30 29 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 780 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C000000000000000000000000000000000000003060C1800000000000C15400001A00000800000D04A098023206C00002008802285280000200002420000088010488C809263682151280714124E011099907CAE8F48EE000030000184000C000060000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphthyl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-2-naphthalenyl)-2,3,8-trihydroxy-6-methyl-4-propan-2-yl-1-naphthalenecarboxaldehyde IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[8-methanoyl-3-methyl-1,6,7-tris(oxidanyl)-5-propan-2-yl-naphthalen-2-yl]-6-methyl-2,3,8-tris(oxidanyl)-4-propan-2-yl-naphthalene-1-carbaldehyde IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphthyl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QBKSWRVVCFFDOT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 518.19406791 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H30O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 518.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 156 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 518.19406791 38 0 0 0 0 0 0 0 1 -1