Showing NP-Card for 3,3′,1′,1″,3″,3′′′-quaternaphthalene-5,5′,5″,5′′′-tetramethoxy-4,4′,4″4′′′-tetraol (NP0332051)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2023-10-31 05:00:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-04-19 09:58:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0332051 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3,3′,1′,1″,3″,3′′′-quaternaphthalene-5,5′,5″,5′′′-tetramethoxy-4,4′,4″4′′′-tetraol | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0332051 (3,3′,1′,1″,3″,3′′′-quaternaphthalene-5,5′,5″,5′′′-tetramethoxy-4,4′,4″4′′′-tetraol)Mrv2104 10312305002D 52 59 0 0 0 0 999 V2000 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 20 27 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 34 41 1 0 0 0 0 38 41 1 0 0 0 0 41 42 2 0 0 0 0 31 42 1 0 0 0 0 42 43 1 0 0 0 0 30 44 2 0 0 0 0 19 44 1 0 0 0 0 18 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 2 0 0 0 0 45 52 1 0 0 0 0 2 52 1 0 0 0 0 M END 3D MOL for NP0332051 (3,3′,1′,1″,3″,3′′′-quaternaphthalene-5,5′,5″,5′′′-tetramethoxy-4,4′,4″4′′′-tetraol)3D SDF for NP0332051 (3,3′,1′,1″,3″,3′′′-quaternaphthalene-5,5′,5″,5′′′-tetramethoxy-4,4′,4″4′′′-tetraol)Mrv2104 10312305002D 52 59 0 0 0 0 999 V2000 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 14 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 20 27 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 34 41 1 0 0 0 0 38 41 1 0 0 0 0 41 42 2 0 0 0 0 31 42 1 0 0 0 0 42 43 1 0 0 0 0 30 44 2 0 0 0 0 19 44 1 0 0 0 0 18 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 2 0 0 0 0 45 52 1 0 0 0 0 2 52 1 0 0 0 0 M END > <DATABASE_ID> NP0332051 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=CC=CC2=CC=C(C(O)=C12)C1=CC(C2=CC(=C(O)C3=C(OC)C=CC=C23)C2=C(O)C3=C(C=CC=C3OC)C=C2)=C2C=CC=C(OC)C2=C1O > <INCHI_IDENTIFIER> InChI=1S/C44H34O8/c1-49-33-13-5-9-23-17-19-27(41(45)37(23)33)31-21-29(25-11-7-15-35(51-3)39(25)43(31)47)30-22-32(44(48)40-26(30)12-8-16-36(40)52-4)28-20-18-24-10-6-14-34(50-2)38(24)42(28)46/h5-22,45-48H,1-4H3 > <INCHI_KEY> KHQVGBGJMMJMBJ-UHFFFAOYSA-N > <FORMULA> C44H34O8 > <MOLECULAR_WEIGHT> 690.748 > <EXACT_MASS> 690.225368055 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 86 > <JCHEM_AVERAGE_POLARIZABILITY> 75.72262904406973 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 4-{1,1'-dihydroxy-8,8'-dimethoxy-[2,2'-binaphthalen]-4-yl}-8,8'-dimethoxy-[2,2'-binaphthalene]-1,1'-diol > <JCHEM_LOGP> 9.027882579333333 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.690841231526473 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.068165743174234 > <JCHEM_PKA_STRONGEST_BASIC> -4.258520723765371 > <JCHEM_POLAR_SURFACE_AREA> 117.84000000000002 > <JCHEM_REFRACTIVITY> 201.04379999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 4-{1,1'-dihydroxy-8,8'-dimethoxy-[2,2'-binaphthalen]-4-yl}-8,8'-dimethoxy-[2,2'-binaphthalene]-1,1'-diol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0332051 (3,3′,1′,1″,3″,3′′′-quaternaphthalene-5,5′,5″,5′′′-tetramethoxy-4,4′,4″4′′′-tetraol)PDB for NP0332051 (3,3′,1′,1″,3″,3′′′-quaternaphthalene-5,5′,5″,5′′′-tetramethoxy-4,4′,4″4′′′-tetraol)HEADER PROTEIN 31-OCT-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 31-OCT-23 0 HETATM 1 O UNK 0 10.669 -4.620 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 9.336 -5.390 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 8.002 -9.240 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 10.669 0.000 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 10.669 1.540 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 9.336 2.310 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.668 3.850 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 8.002 6.160 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 9.336 6.930 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 9.336 3.850 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 10.669 4.620 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 10.669 6.160 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 12.003 3.850 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 13.337 4.620 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 13.337 6.160 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 14.670 6.930 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 16.004 6.160 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 17.338 6.930 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 18.672 6.160 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 18.672 4.620 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 17.338 3.850 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 17.338 2.310 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 16.004 1.540 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 16.004 4.620 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 14.670 3.850 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 14.670 2.310 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 12.003 2.310 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 13.337 0.000 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 14.670 -0.770 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 14.670 -2.310 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 13.337 -3.080 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 12.003 -2.310 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 52 CONECT 3 2 4 17 CONECT 4 3 5 16 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 14 CONECT 8 7 9 11 CONECT 9 8 10 CONECT 10 9 CONECT 11 8 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 7 13 15 CONECT 15 14 16 CONECT 16 15 4 CONECT 17 3 18 CONECT 18 17 19 45 CONECT 19 18 20 44 CONECT 20 19 21 27 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 27 CONECT 25 24 26 CONECT 26 25 CONECT 27 20 24 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 44 CONECT 31 30 32 42 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 41 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 41 CONECT 39 38 40 CONECT 40 39 CONECT 41 34 38 42 CONECT 42 41 31 43 CONECT 43 42 CONECT 44 30 19 CONECT 45 18 46 52 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 52 CONECT 50 49 51 CONECT 51 50 CONECT 52 49 45 2 MASTER 0 0 0 0 0 0 0 0 52 0 118 0 END 3D PDB for NP0332051 (3,3′,1′,1″,3″,3′′′-quaternaphthalene-5,5′,5″,5′′′-tetramethoxy-4,4′,4″4′′′-tetraol)SMILES for NP0332051 (3,3′,1′,1″,3″,3′′′-quaternaphthalene-5,5′,5″,5′′′-tetramethoxy-4,4′,4″4′′′-tetraol)COC1=CC=CC2=CC=C(C(O)=C12)C1=CC(C2=CC(=C(O)C3=C(OC)C=CC=C23)C2=C(O)C3=C(C=CC=C3OC)C=C2)=C2C=CC=C(OC)C2=C1O INCHI for NP0332051 (3,3′,1′,1″,3″,3′′′-quaternaphthalene-5,5′,5″,5′′′-tetramethoxy-4,4′,4″4′′′-tetraol)InChI=1S/C44H34O8/c1-49-33-13-5-9-23-17-19-27(41(45)37(23)33)31-21-29(25-11-7-15-35(51-3)39(25)43(31)47)30-22-32(44(48)40-26(30)12-8-16-36(40)52-4)28-20-18-24-10-6-14-34(50-2)38(24)42(28)46/h5-22,45-48H,1-4H3 Structure for NP0332051 (3,3′,1′,1″,3″,3′′′-quaternaphthalene-5,5′,5″,5′′′-tetramethoxy-4,4′,4″4′′′-tetraol)3D Structure for NP0332051 (3,3′,1′,1″,3″,3′′′-quaternaphthalene-5,5′,5″,5′′′-tetramethoxy-4,4′,4″4′′′-tetraol) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C44H34O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 690.7480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 690.22537 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 4-{1,1'-dihydroxy-8,8'-dimethoxy-[2,2'-binaphthalen]-4-yl}-8,8'-dimethoxy-[2,2'-binaphthalene]-1,1'-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 4-{1,1'-dihydroxy-8,8'-dimethoxy-[2,2'-binaphthalen]-4-yl}-8,8'-dimethoxy-[2,2'-binaphthalene]-1,1'-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=CC=CC2=CC=C(C(O)=C12)C1=CC(C2=CC(=C(O)C3=C(OC)C=CC=C23)C2=C(O)C3=C(C=CC=C3OC)C=C2)=C2C=CC=C(OC)C2=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C44H34O8/c1-49-33-13-5-9-23-17-19-27(41(45)37(23)33)31-21-29(25-11-7-15-35(51-3)39(25)43(31)47)30-22-32(44(48)40-26(30)12-8-16-36(40)52-4)28-20-18-24-10-6-14-34(50-2)38(24)42(28)46/h5-22,45-48H,1-4H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KHQVGBGJMMJMBJ-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |